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

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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http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072014000400003

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