CRYSTAL STRUCTURE AND DFT STUDIES OF 4-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-6-(3- METHOXYPHENYL)PYRIMIDIN-2-AMINE

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 intramolecula...

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Autores principales:	MURUGAVEL,S, VIJAYAKUMAR,S, NAGARAJAN,SANGARAIAH, PONNUSWAMY,ALAGUSUNDARAM
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2014
Materias:	X-ray structure determination Hydrogen bonds DFT calculations HOMO-LUMO MEP
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000400003
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spelling	oai:scielo:S0717-970720140004000032015-01-09CRYSTAL STRUCTURE AND DFT STUDIES OF 4-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-6-(3- METHOXYPHENYL)PYRIMIDIN-2-AMINEMURUGAVEL,SVIJAYAKUMAR,SNAGARAJAN,SANGARAIAHPONNUSWAMY,ALAGUSUNDARAM X-ray structure determination Hydrogen bonds DFT calculations HOMO-LUMO MEP 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.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.59 n.4 20142014-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000400003en10.4067/S0717-97072014000400003
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	X-ray structure determination Hydrogen bonds DFT calculations HOMO-LUMO MEP
spellingShingle	X-ray structure determination Hydrogen bonds DFT calculations HOMO-LUMO MEP MURUGAVEL,S VIJAYAKUMAR,S NAGARAJAN,SANGARAIAH 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
description	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.
author	MURUGAVEL,S VIJAYAKUMAR,S NAGARAJAN,SANGARAIAH PONNUSWAMY,ALAGUSUNDARAM
author_facet	MURUGAVEL,S VIJAYAKUMAR,S NAGARAJAN,SANGARAIAH PONNUSWAMY,ALAGUSUNDARAM
author_sort	MURUGAVEL,S
title	CRYSTAL STRUCTURE AND DFT STUDIES OF 4-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-6-(3- METHOXYPHENYL)PYRIMIDIN-2-AMINE
title_short	CRYSTAL STRUCTURE AND DFT STUDIES OF 4-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-6-(3- METHOXYPHENYL)PYRIMIDIN-2-AMINE
title_full	CRYSTAL STRUCTURE AND DFT STUDIES OF 4-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-6-(3- METHOXYPHENYL)PYRIMIDIN-2-AMINE
title_fullStr	CRYSTAL STRUCTURE AND DFT STUDIES OF 4-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-6-(3- METHOXYPHENYL)PYRIMIDIN-2-AMINE
title_full_unstemmed	CRYSTAL STRUCTURE AND DFT STUDIES OF 4-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-6-(3- METHOXYPHENYL)PYRIMIDIN-2-AMINE
title_sort	crystal structure and dft studies of 4-(1-benzyl-5-methyl-1h-1,2,3-triazol-4-yl)-6-(3- methoxyphenyl)pyrimidin-2-amine
publisher	Sociedad Chilena de Química
publishDate	2014
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000400003
work_keys_str_mv	AT murugavels crystalstructureanddftstudiesof41benzyl5methyl1h123triazol4yl63methoxyphenylpyrimidin2amine AT vijayakumars crystalstructureanddftstudiesof41benzyl5methyl1h123triazol4yl63methoxyphenylpyrimidin2amine AT nagarajansangaraiah crystalstructureanddftstudiesof41benzyl5methyl1h123triazol4yl63methoxyphenylpyrimidin2amine AT ponnuswamyalagusundaram crystalstructureanddftstudiesof41benzyl5methyl1h123triazol4yl63methoxyphenylpyrimidin2amine
_version_	1718445525308538880

CRYSTAL STRUCTURE AND DFT STUDIES OF 4-(1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOL-4-YL)-6-(3- METHOXYPHENYL)PYRIMIDIN-2-AMINE

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