Nuridayanti Che Khalib and Kaliyaperumal Thanigaimani and Suhana Arshad and Ibrahim Abdul Razak
Supramolecular Cocrystal of 2Amino4Chloro6 Methylpyrimidine with 4Methylbenzoic Acid Synthesis, Structural Determinations and Quantum Chemical Investigations
1350 - 1359
2015
9
12
International Journal of Chemical and Molecular Engineering
https://publications.waset.org/pdf/10003014
https://publications.waset.org/vol/108
World Academy of Science, Engineering and Technology
The 11 cocrystal of 2amino4chloro6
methylpyrimidine (2A4C6MP) with 4methylbenzoic acid (4MBA)
(I) has been prepared by slow evaporation method in methanol,
which was crystallized in monoclinic C2c 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 Xray diffraction structural analysis. The
2A4C6MP molecule interact with the carboxylic group of the
respective 4MBA molecule through N—HO and O—HN
hydrogen bonds, forming a cyclic hydrogen–bonded motif R2
2(8).
The crystal structure was stabilized by Npyrimidine—HOC and
CO—HNpyrimidine types hydrogen bonding interactions.
Theoretical investigations have been computed by HF and density
function (B3LYP) method with 6–311G (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 Xray diffraction analysis.
Open Science Index 108, 2015