Search results for: Perovskite quantum dots

Authors: S. Joshi, D. Pant

Abstract:

Absorption and fluorescence spectra of quinine sulphate (QSD) have been recorded at room temperature in wide range of solvents of different polarities. The ground-state dipole moment of QSD was obtained from quantum mechanical calculations and the excited state dipole moment of QSD was estimated from Bakhshiev-s and Kawski-Chamma-Viallet-s equations by means of solvatochromic shift method. Higher value of dipole moment is observed for excited state as compared to the corresponding ground state value and this is attributed to the more polar excited state of QSD.

Keywords: Dipole moment, Quinine sulphate dication, Solvatochromic shift

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Authors: M. Saravi, F. Ashrafi, S.R. Mirrajei

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As we know, most differential equations concerning physical phenomenon could not be solved by analytical method. Even if we use Series Method, some times we need an appropriate change of variable, and even when we can, their closed form solution may be so complicated that using it to obtain an image or to examine the structure of the system is impossible. For example, if we consider Schrodinger equation, i.e., We come to a three-term recursion relations, which work with it takes, at least, a little bit time to get a series solution[6]. For this reason we use a change of variable such as or when we consider the orbital angular momentum[1], it will be necessary to solve. As we can observe, working with this equation is tedious. In this paper, after introducing Clenshaw method, which is a kind of Spectral method, we try to solve some of such equations.

Keywords: Chebyshev polynomials, Clenshaw method, ODEs, Spectral methods

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Authors: Ali Shojaei-Fard

Abstract:

In this paper we consider quantum motion integrals depended on the algebraic reconstruction of BPHZ method for perturbative renormalization in two different procedures. Then based on Bogoliubov character and Baker-Campbell-Hausdorff (BCH) formula, we show that how motion integral condition on components of Birkhoff factorization of a Feynman rules character on Connes- Kreimer Hopf algebra of rooted trees can determine a family of fixed point equations.

Keywords: Birkhoff Factorization, Connes-Kreimer Hopf Algebra of Rooted Trees, Integral Renormalization, Lax Pair Equation, Rota- Baxter Algebras.

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Authors: A. Maitarad, P. Maitarad

Abstract:

In order to find the particular interaction energy between cylcloguanil and the amino acids surrounding the pocket of wild type and quadruple mutant type PfDHFR enzymes, the MP2 method with basis set 6-31G(d,p) level of calculations was performed. The obtained interaction energies found that Asp54 has the strongest interaction energy to both wild type and mutant type of - 12.439 and -11.250 kcal/mol, respectively and three amino acids; Asp54, Ile164 and Ile14 formed the H-bonding with cycloguanil drug. Importantly, the mutation at Ser108Asn was the key important of cycloguanil resistant with showing repulsive interaction energy.

Keywords: Cycloguanil, DHFR, malaria disease, interactionenergy, quantum calculations

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Authors: Olga Gimeno, Javier Rivas, Angel Encinas, Fernando Beltran

Abstract:

The elimimation of mefenamic acid has been carried out by photolysis, ozonation, adsorption onto activated carbon (AC) and combinations of the previous single systems (O3+AC and O3+UV). The results obtained indicate that mefenamic acid is not photo-reactive, showing a relatively low quantum yield of the order of 6 x 10-4 mol Einstein-1. Application of ozone to mefenamic aqueous solutions instantaneously eliminates the pharmaceutical, achieving simultaneously a 40% of mineralization. Addition of AC to the ozonation process does not enhance the process, moreover, mineralization is completely inhibited if compared to results obtained by single ozonation. The combination of ozone and UV radiation led to the best results in terms of mineralization (60% after 120 min).

Keywords: Photolysis, mefenamic acid, ozone, activated carbon.

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Authors: Hailong Zhu, Zhaoxiang Li

Abstract:

Semilinear elliptic equations are ubiquitous in natural sciences. They give rise to a variety of important phenomena in quantum mechanics, nonlinear optics, astrophysics, etc because they have rich multiple solutions. But the nontrivial solutions of semilinear equations are hard to be solved for the lack of stabilities, such as Lane-Emden equation, Henon equation and Chandrasekhar equation. In this paper, bifurcation method is applied to solving semilinear elliptic equations which are with homogeneous Dirichlet boundary conditions in 2D. Using this method, nontrivial numerical solutions will be computed and visualized in many different domains (such as square, disk, annulus, dumbbell, etc).

Keywords: Semilinear elliptic equations, positive solutions, bifurcation method, isotropy subgroups.

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Authors: J. J. Peña, J. Morales, J. García-Ravelo, L. Arcos-Díaz

Abstract:

The Point canonical transformation method is applied for solving the Schrödinger equation with position-dependent mass. This class of problem has been solved for continuous mass distributions. In this work, a staggered mass distribution for the case of a free particle in an infinite square well potential has been proposed. The continuity conditions as well as normalization for the wave function are also considered. The proposal can be used for dealing with other kind of staggered mass distributions in the Schrödinger equation with different quantum potentials.

Keywords: Free particle, point canonical transformation method, position-dependent mass, staggered mass distribution.

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Authors: Nima Es'haghi Gorji, Hossein Movla, Foozieh Sohrabi, Alireza Mottaghizadeh, Mohammad Houshmand, Hassan Babaei, Arash Nikniazi

Abstract:

For a determined intermediate band position, the effects of electron filling factor and sunlight concentration on the active region thickness and efficiency of the quantum-dot intermediate band solar cell are calculated. For each value of electron filling factor, the maximum point of efficiency obtained and resulted in the optimum thickness of the cell under three different sunlight concentrations. We show the importance of filling factor as a parameter to be more considered. The photon recycling effect eliminated in all calculations.

Keywords: Intermediate band, Sunlight concentration, Efficiency limits, Electron filling factor

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Authors: J. Davoodi , J. Moradi

Abstract:

The aim of this research was to calculate the mechanical properties of Pd3Rh and PdRh3 ordered alloys. The molecular dynamics (MD) simulation technique was used to obtain temperature dependence of the energy, the Yong modulus, the shear modulus, the bulk modulus, Poisson-s ratio and the elastic stiffness constants at the isobaric-isothermal (NPT) ensemble in the range of 100-325 K. The interatomic potential energy and force on atoms were calculated by Quantum Sutton-Chen (Q-SC) many body potential. Our MD simulation results show the effect of temperature on the cohesive energy and mechanical properties of Pd3Rh as well as PdRh3 alloys. Our computed results show good agreement with the experimental results where they have been available.

Keywords: Pd-Rh alloy; Mechanical properties; Moleculardynamics simulation

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Authors: A. Kerfah, K. Taïbi, S. Omeiri, M. Trari.

Abstract:

New lead-free ferroelectric relaxor ceramics were prepared by conventional solid-state synthesis in the BaTiO3-Bi2O3- Y2O3 systems. Some of these ceramics present a ferroelectric relaxor with transition temperature close to room temperature. These new materials are very interesting for applications and can replace leadbased ceramic to prevent the toxic pollutions during the preparation state. In the other hand, the energy band diagram shows the potentiality of these compounds for the solar energy conversion. Thus, some compositions have been tested successfully for H2 production upon visible light. The best activity occurs in alkaline media with a rate evolution of about 0.15 mL g-1 mn-1 and a quantum yield of 1% under polychromatic light.

Keywords: Ferroelectric, Hydrogen production, Lead-free, Photocatalysis.

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Authors: Alexander B. Bichkov, Alla A. Mityureva, Valery V. Smirnov

Abstract:

In present work are considered the scheme of evaluation the transition probability in quantum system. It is based on path integral representation of transition probability amplitude and its evaluation by means of a saddle point method, applied to the part of integration variables. The whole integration process is reduced to initial value problem solutions of Hamilton equations with a random initial phase point. The scheme is related to the semiclassical initial value representation approaches using great number of trajectories. In contrast to them from total set of generated phase paths only one path for each initial coordinate value is selected in Monte Karlo process.

Keywords: Path integral, saddle point method, semiclassical approximation, transition probability

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Authors: Josef Brychta, Jiri Kratochvil, Marek Pagac

Abstract:

The group of progressive cutting materials can include non-traditional, emerging and less-used materials that can be an efficient use of cutting their lead to a quantum leap in the field of machining. This is essentially a “superhard” materials (STM) based on polycrystalline diamond (PCD) and polycrystalline cubic boron nitride (PCBN) cutting performance ceramics and development is constantly "perfecting" fine coated cemented carbides. The latter cutting materials are broken down by two parameters, toughness and hardness. A variation of alloying elements is always possible to improve only one of each parameter. Reducing the size of the core on the other hand doing achieves "contradictory" properties, namely to increase both hardness and toughness.

Keywords: Grained cutting materials difficult to machine materials, optimum utilization.

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Authors: M. K. Moazzam, A. Salmanpour, M. Nirouei

Abstract:

In this paper we have numerically analyzed terahertzrange wavelength conversion using nondegenerate four wave mixing (NDFWM) in a SOA integrated DFB laser (experiments reported both in MIT electronics and Fujitsu research laboratories). For analyzing semiconductor optical amplifier (SOA), we use finitedifference beam propagation method (FDBPM) based on modified nonlinear SchrÖdinger equation and for distributed feedback (DFB) laser we use coupled wave approach. We investigated wavelength conversion up to 4THz probe-pump detuning with conversion efficiency -5dB in 1THz probe-pump detuning for a SOA integrated quantum-well

Keywords: distributed feedback laser, nondegenerate fourwave mixing, semiconductor optical amplifier, wavelengthconversion

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Authors: J. Davoodi, F. Katouzi

Abstract:

The aim of this research was to calculate the thermal properties of Au3Ni Nanowire. The molecular dynamics (MD) simulation technique was used to obtain the effect of radius size on the energy, the melting temperature and the latent heat of fusion at the isobaric-isothermal (NPT) ensemble. The Quantum Sutton-Chen (Q-SC) many body interatomic potentials energy have been used for Gold (Au) and Nickel (Ni) elements and a mixing rule has been devised to obtain the parameters of these potentials for nanowire stats. Our MD simulation results show the melting temperature and latent heat of fusion increase upon increasing diameter of nanowire. Moreover, the cohesive energy decreased with increasing diameter of nanowire.

Keywords: Au3Ni Nanowire, Thermal properties, Molecular dynamics simulation

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Authors: Jing-Gang Xie

Abstract:

Scientists are making attempts to solve proton radius puzzle. In this paper, the calculated value matches the experiment observation within 0.1%, compared to those obtained from CODATA, and muonic hydrogen scattering experiments of 4%. The calculation is made based on the assumption that the muonic hydrogen system has (Ep – Eµ) energy state (or frequency mix state of n_p –n_µ), which interacts resonantly with the incoming photon of energy 206.2949(32) meV. A similar calculation is also made for muonic deuterium 2S-2P transition experiment with an accuracy of 1% from the experimental observation. The paper has also explored the theoretical as well as experimentation advancements that have led towards the development of results with lesser deviations.

Keywords: 2s-2p transition, muonic hydrogen, proton radius, scattering experiment, photon, quantum, Lamb shift.

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Authors: Vicente F. P. Aleixo, Augusto C. F. Saraiva, Jordan Del Nero

Abstract:

The production of devices in nanoscale with specific molecular rectifying function is one of the most significant goals in state-of-art technology. In this work we show by ab initio quantum mechanics calculations coupled with non-equilibrium Green function, the design of an organic two-terminal device. These molecular structures have molecular source and drain with several bridge length (from five up to 11 double bonds). Our results are consistent with significant features as a molecular rectifier and can be raised up as: (a) it can be used as bi-directional symmetrical rectifier; (b) two devices integrated in one (FET with one operational region, and Thyristor thiristor); (c) Inherent stability due small intrinsic capacitance under forward/reverse bias. We utilize a scheme for the transport mechanism based on previous properties of ¤Ç bonds type that can be successfully utilized to construct organic nanodevices.

Keywords: ab initio, Carotenoid, Charge Transfer, Nanodevice

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Authors: F. Javier Benitez, Carolina Garcia, Juan Luis Acero, Francisco J. Real

Abstract:

Four phenylurea herbicides (isoproturon, chlortoluron, diuron and linuron) were dissolved in different water matrices in order to study their chemical degradation by using UV radiation, ozone and some advanced oxidation processes (UV/H2O2, O3/H2O2, Fenton reagent and the photo- Fenton system). The waters used were: ultra-pure water, a commercial mineral water, a groundwater and a surface water taken from a reservoir. Elimination levels were established for each herbicide and for several global quality parameters, and a kinetic study was performed in order to determine basic kinetic parameters of each reaction between the target phenylureas and these oxidizing systems.

Keywords: Phenylurea herbicides, UV radiation; Ozone, Fenton reagent, Hydroxyl radicals, Rate constants, Quantum yields

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Authors: Ryszard Matysiak, Grzegorz Kamieniarz

Abstract:

The deterministic quantum transfer-matrix (QTM) technique and its mathematical background are presented. This important tool in computational physics can be applied to a class of the real physical low-dimensional magnetic systems described by the Heisenberg hamiltonian which includes the macroscopic molecularbased spin chains, small size magnetic clusters embedded in some supramolecules and other interesting compounds. Using QTM, the spin degrees of freedom are accurately taken into account, yielding the thermodynamical functions at finite temperatures. In order to test the application for the susceptibility calculations to run in the parallel environment, the speed-up and efficiency of parallelization are analyzed on our platform SGI Origin 3800 with p = 128 processor units. Using Message Parallel Interface (MPI) system libraries we find the efficiency of the code of 94% for p = 128 that makes our application highly scalable.

Keywords: Deterministic simulations, low-dimensional magnets, modeling of complex systems, parallelization.

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Authors: Daniel Santos, Bruno Ribeiro, Marco Amato, Antonio Fonseca

Abstract:

In this paper we discuss the behaviour of the longitudinal modes of a magnetized non collisional plasma subjected to an external electromagnetic field. We apply a semiclassical formalism, with the electrons being studied in a quantum mechanical viewpoint whereas the electromagnetic field in the classical context. We calculate the dielectric function in order to obtains the modes and found that, unlike the Bernstein modes, the presence of radiation induces oscillations around the cyclotron harmonics, which are smoothed as the energy stored in the radiation field becomes small compared to the thermal energy of the electrons. We analyze the influence of the number of photon involved in the electronic transitions between the Landau levels and how the parameters such as the external fields strength, plasma density and temperature affect the dispersion relation

Keywords: Collective oscillations, External fields, Dispersion relation.

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Authors: Jing-Gang Xie

Abstract:

As the continuation to the previous studies of gravitational frequency shift, gravitational time dilation, gravitational light bending, gravitational waves, dark matter, and dark energy are explained in the context of Newtonian mechanics. The photon is treated as the particle with mass of hν/C² under the gravitational field of much larger mass of M. Hence the quantum mechanics theory could be applied to gravitational field on cosmology scale. The obtained results are the same as those obtained by general relativity considering weak gravitational field approximation; however, the results are different when the gravitational field is substantially strong.

Keywords: Gravitational time dilation, gravitational light bending, gravitational waves, dark matter, dark energy, General Relativity, gravitational frequency shift.

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Authors: Shuvro Chowdhury, Esmat Farzana, Rizvi Ahmed, A. T. M. Golam Sarwar, M. Ziaur Rahman Khan

Abstract:

The threshold voltage and capacitance voltage characteristics of ultra-thin Silicon-on-Insulator MOSFET are greatly influenced by the thickness and doping concentration of the silicon film. In this work, the capacitance voltage characteristics and threshold voltage of the device have been analyzed with quantum mechanical effects using the Self-Consistent model. Reduction of channel thickness and adding doping impurities cause an increase in the threshold voltage. Moreover, the temperature effects cause a significant amount of threshold voltage shift. The temperature dependence of threshold voltage has also been observed with Self- Consistent approach which are well supported from experimental performance of practical devices.

Keywords: C-V characteristics, Self-Consistent Analysis, Siliconon-Insulator, Ultra-thin film.

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Authors: Saleh H. Abud, Z. Hassan, F. K. Yam

Abstract:

Characteristics of MSM photodetector based on a porous In_0.08Ga_0.92N thin film were reported. Nanoporous structures of n-type In_0.08Ga_0.92N/AlN/Si thin films were synthesized by photoelectrochemical (PEC) etching at a ratio of 1:4 of HF:C₂H₅OH solution for 15min. The structural and optical properties of pre- and post-etched thin films were investigated. Field emission scanning electron microscope and atomic force microscope images showed that the pre-etched thin film has a sufficiently smooth surface over a large region and the roughness increased for porous film. Blue shift has been observed in photoluminescence emission peak at 300 K for porous sample. The photoluminescence intensity of the porous film indicated that the optical properties have been enhanced. A high work function metals (Pt and Ni) were deposited as a metal contact on the porous films. The rise and recovery times of the devices were investigated at 390nm chopped light. Finally, the sensitivity and quantum efficiency were also studied.

Keywords: Porous InGaN, photoluminescence, SMS photodetector.

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Authors: Sangeeta Singh, Pankaj Kumar, P. N. Kondekar

Abstract:

In this paper, the transient device performance analysis of n-type Gate Inside JunctionLess Transistor (GI-JLT) has been evaluated. 3-D Bohm Quantum Potential (BQP) transport device simulation has been used to evaluate the delay and power dissipation performance. GI-JLT has a number of desirable device parameters such as reduced propagation delay, dynamic power dissipation, power and delay product, intrinsic gate delay and energy delay product as compared to Gate-all-around transistors GAA-JLT. In addition to this, various other device performance parameters namely, on/off current ratio, short channel effects (SCE), transconductance Generation Factor (TGF) and unity gain cut-off frequency (fT ) and subthreshold slope (SS) of the GI-JLT and GAA-JLT have been analyzed and compared. GI-JLT shows better device performance characteristics than GAA-JLT for low power and high frequency applications, because of its larger gate electrostatic control on the device operation.

Keywords: Gate-inside junctionless transistor GI-JLT, Gate-all-around junctionless transistor GAA-JLT, propagation delay, power delay product.

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Authors: E. Erdogan, H. A. Erdogan

Abstract:

FengShui, an old Chinese discipline, dates back to more than 5000 years, is one of the design principles that aim at creating habitable and sustainable spaces in harmony with nature by systematizing data within its own structure. Having emerged from Chinese mysticism and embodying elements of faith in its principles, FengShui argues that the positive energy in the environment channels human behavior and psychology. This argument is supported with the thesis of quantum physics that ‘everything is made up of energy’ and gains an important place. In spaces where living and working take place with several principles and systematized rules, FengShui promises a happier, more peaceful and comfortable life by influencing human psychology, acts, and soul as well as the professional and social life of the individual. Observing these design properties in houses, workplaces, offices, the environment, and daily life as a design paradigm is significant. In this study, how FengShui, a Central Asian culture emanated from Chinese mysticism, shapes design and how it is used as an element of sustainable design will be explained.

Keywords: FengShui, design principle, sustainability.

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Authors: Ahmed Shariful Alam, Abu Hena M. Mustafa Kamal, M. Abdul Rahman, M. Nasmus Sakib Khan Shabbir, Atiqul Islam

Abstract:

According to the rules of quantum mechanics there is a non-vanishing probability of for an electron to tunnel through a thin insulating barrier or a thin capacitor which is not possible according to the laws of classical physics. Tunneling of electron through a thin insulating barrier or tunnel junction is a random event and the magnitude of current flowing due to the tunneling of electron is very low. As the current flowing through a Single Electron Transistor (SET) is the result of electron tunneling through tunnel junctions of its source and drain the supply voltage requirement is also very low. As a result, the power consumption across a Single Electron Transistor is ultra-low in comparison to that of a MOSFET. In this paper simulations have been done with PSPICE for an inverter built with both SETs and MOSFETs. 35mV supply voltage was used for a SET built inverter circuit and the supply voltage used for a CMOS inverter was 3.5V.

Keywords: ITRS, enhancement type MOSFET, island, DC analysis, transient analysis, power consumption, background charge co-tunneling.

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Authors: Fangfang Meng, Shuang Cong

Abstract:

In the closed quantum system, if the control system is strongly regular and all other eigenstates are directly coupled to the target state, the control system can be asymptotically stabilized at the target eigenstate by the Lyapunov control based on the state error. However, if the control system is not strongly regular or as long as there is one eigenstate not directly coupled to the target state, the situations will become complicated. In this paper, we propose an implicit Lyapunov control method based on the state error to solve the convergence problems for these two degenerate cases. And at the same time, we expand the target state from the eigenstate to the arbitrary pure state. Especially, the proposed method is also applicable in the control system with multi-control Hamiltonians. On this basis, the convergence of the control systems is analyzed using the LaSalle invariance principle. Furthermore, the relation between the implicit Lyapunov functions of the state distance and the state error is investigated. Finally, numerical simulations are carried out to verify the effectiveness of the proposed implicit Lyapunov control method. The comparisons of the control effect using the implicit Lyapunov control method based on the state distance with that of the state error are given.

Keywords: Implicit Lyapunov control, state error, degenerate cases, convergence.

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Authors: Fatemeh Karimi, Morteza Fathipour, Hamdam Ghanatian, Vala Fathipour

Abstract:

In this paper electrical characteristics of various kinds of multiple-gate silicon nanowire transistors (SNWT) with the channel length equal to 7 nm are compared. A fully ballistic quantum mechanical transport approach based on NEGF was employed to analyses electrical characteristics of rectangular and cylindrical silicon nanowire transistors as well as a Double gate MOS FET. A double gate, triple gate, and gate all around nano wires were studied to investigate the impact of increasing the number of gates on the control of the short channel effect which is important in nanoscale devices. Also in the case of triple gate rectangular SNWT inserting extra gates on the bottom of device can improve the application of device. The results indicate that by using gate all around structures short channel effects such as DIBL, subthreshold swing and delay reduces.

Keywords: SNWT (silicon nanowire transistor), non equilibriumGreen's function (NEGF), double gate (DG), triple gate (TG), multiple gate, cylindrical nano wire (CW), rectangular nano wire(RW), Poisson_ Schrödinger solver, drain induced barrier lowering(DIBL).

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Authors: K. Maria Agnes, J. Joshua Bapu

Abstract:

This paper impart the design and testing of Nanotechnology based sequential circuits using multiplexer conservative QCA (MX-CQCA) logic gates, which is easily testable using only two vectors. This method has great prospective in the design of sequential circuits based on reversible conservative logic gates and also smashes the sequential circuits implemented in traditional gates in terms of testability. Reversible circuits are similar to usual logic circuits except that they are built from reversible gates. Designs of multiplexer conservative QCA logic based two vectors testable double edge triggered (DET) sequential circuits in VHDL language are also accessible here; it will also diminish intricacy in testing side. Also other types of sequential circuits such as D, SR, JK latches are designed using this MX-CQCA logic gate. The objective behind the proposed design methodologies is to amalgamate arithmetic and logic functional units optimizing key metrics such as garbage outputs, delay, area and power. The projected MX-CQCA gate outshines other reversible gates in terms of the intricacy, delay.

Keywords: Conservative logic, Double edge triggered (DET) flip flop, majority voters, MX-CQCA gate, reversible logic, Quantum dot Cellular automata.

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Authors: Suraka Bhattacharjee, Ranjan Chaudhury

Abstract:

The interaction between the charge degrees of freedom for itinerant antiferromagnets is investigated in terms of generalized charge stiffness constant corresponding to nearest neighbour t-J model and t1-t2-t3-J model. The low dimensional hole doped antiferromagnets are the well known systems that can be described by the t-J-like models. Accordingly, we have used these models to investigate the fermionic pairing possibilities and the coupling between the itinerant charge degrees of freedom. A detailed comparison between spin and charge couplings highlights that the charge and spin couplings show very similar behaviour in the over-doped region, whereas, they show completely different trends in the lower doping regimes. Moreover, a qualitative equivalence between generalized charge stiffness and effective Coulomb interaction is also established based on the comparisons with other theoretical and experimental results. Thus it is obvious that the enhanced possibility of fermionic pairing is inherent in the reduction of Coulomb repulsion with increase in doping concentration. However, the increased possibility can not give rise to pairing without the presence of any other pair producing mechanism outside the t-J model. Therefore, one can conclude that the t-J-like models themselves solely are not capable of producing conventional momentum-based superconducting pairing on their own.

Keywords: Generalized charge stiffness constant, charge coupling, effective Coulomb interaction, t-J-like models, momentum-space pairing.

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Authors: Nuridayanti Che Khalib, Kaliyaperumal Thanigaimani, Suhana Arshad, Ibrahim Abdul Razak

Abstract:

The 1:1 cocrystal of 2-amino-4-chloro-6- methylpyrimidine (2A4C6MP) with 4-methylbenzoic acid (4MBA) (I) has been prepared by slow evaporation method in methanol, which was crystallized in monoclinic C2/c space group, Z = 8, and a = 28.431 (2) Å, b = 7.3098 (5) Å, c = 14.2622 (10) Å and β = 109.618 (3)°. The presence of unionized –COOH functional group in cocrystal I was identified both by spectral methods (1H and 13C NMR, FTIR) and X-ray diffraction structural analysis. The 2A4C6MP molecule interact with the carboxylic group of the respective 4MBA molecule through N—H⋯O and O—H⋯N hydrogen bonds, forming a cyclic hydrogen–bonded motif R2 2(8). The crystal structure was stabilized by Npyrimidine—H⋯O=C and C=O—H⋯Npyrimidine types hydrogen bonding interactions. Theoretical investigations have been computed by HF and density function (B3LYP) method with 6–311+G (d,p)basis set. The vibrational frequencies together with 1H and 13C NMR chemical shifts have been calculated on the fully optimized geometry of cocrystal I. Theoretical calculations are in good agreement with the experimental results. Solvent–free formation of this cocrystal I is confirmed by powder X-ray diffraction analysis.

Keywords: Supramolecular Cocrystal, 2-amino-4-chloro-6- methylpyrimidine, Hartree-Fock and DFT Studies, Spectroscopic Analysis.

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