TY - JFULL AU - Setareh Shekarsaraei and Marjan Moridi and Nasser L. Hadipour PY - 2015/4/ TI - A Computational Study of N–H…O Hydrogen Bonding to Investigate Cooperative Effects T2 - International Journal of Chemical and Molecular Engineering SP - 504 EP - 508 VL - 9 SN - 1307-6892 UR - https://publications.waset.org/pdf/10002039 PU - World Academy of Science, Engineering and Technology NX - Open Science Index 99, 2015 N2 - In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also we examined the trends of environmental effect on hydrogen bonds as well as cooperativity. The functional used in this research is M06-2X which is a good functional and the obtained results has shown good agreement with experimental data. This functional was applied to calculate the NMR and NQR parameters. Some correlations among NBO parameters, NMR and NQR parameters have been studied which have shown the existence of strong correlations among them. Furthermore, the geometry optimization has been performed using M062X/6-31++G(d,p) method. In addition, in order to study cooperativity and changes in structural parameters, along with increase in cluster size, natural bond orbitals have been employed. ER -