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Journal of the Chilean Chemical Society

versão On-line ISSN 0717-9707

Resumo

MURUGAVEL, S; VIJAYAKUMAR, S; NAGARAJAN, SANGARAIAH  e  PONNUSWAMY, ALAGUSUNDARAM. CRYSTAL STRUCTURE AND DFT STUDIES OF 4-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-6-(3- METHOXYPHENYL)PYRIMIDIN-2-AMINE. J. Chil. Chem. Soc. [online]. 2014, vol.59, n.4, pp.2640-2646. ISSN 0717-9707.  http://dx.doi.org/10.4067/S0717-97072014000400003.

The title compound 1, 4-(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine (C21H20N6O), was synthesized and structurally characterized by elemental analysis, 1H NMR, 13C NMR and single crystal X-ray diffraction. The molecular conformation is stabilized by an intramolecular C-H...N hydrogen bond, which generates an S(6) ring motif. In the crystal, molecules are linked by two pairs of inversion-related amine N-H...N and C-H... N hydrogen bonds, each generating alternate R22(8) ring motifs in a zigzag supramolecular chain that runs along c-axis. These chains stack along a-axis via amine N-H...O hydrogen bonds forming a two-dimensional supramolecular network. Density functional theory calculations of the structure, Mulliken population analyses on atomic charges and thermodynamic functions of the title compound were performed by using (DFT/B3LYP) method with the 6-311G(d,p) basis set level. The charge energy distribution and site of chemical reactivity of molecules were obtained by mapping electron density isosurface with electrostatic potential surfaces. The thermo dynamical properties of the title compound at different temperature have been calculated and corresponding relations between the properties and temperature have also been obtained.

Palavras-chave : X-ray structure determination; Hydrogen bonds; DFT calculations; HOMO-LUMO; MEP.

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