NDLI: 3,5-Diphenyl-1,2,4-triazin-6(1H)-one: synthesis, and X-ray and DFT-calculated structures

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3,5-Diphenyl-1,2,4-triazin-6(1H)-one: synthesis, and X-ray and DFT-calculated structures

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Ejsmont, Krzysztof Kudelko, Agnieszka Zielinski, Wojciech
Description	Country affiliation: Poland Author Affiliation: Ejsmont K ( Faculty of Chemistry, Opole University, Opole, Poland. eismont@uni.opole.pl)
Abstract	The title compound, C $_{15}H$ $_{11}N$ $_{3}O,$ (I), was obtained by the air oxidation of 3,5-diphenyl-4,5-dihydro-1,2,4-triazin-6(1 H)-one. In the crystal structure, (I) forms centrosymmetric hydrogen-bonded dimers through pairs of N-H N hydrogen bonds. The molecular structure of (I) deviates somewhat from planarity in the crystalline state, whereas a density functional theory (DFT) study predicts a completely planar conformation ( $C_{s}$ point-group symmetry) for the isolated molecule. The solid-state conformation of (I) is stabilized by intramolecular hydrogen bonds, viz. one C-H O interaction, which forms a six-membered ring, and three C-H N interactions that each form five-membered rings. To estimate the influence of the intramolecular hydrogen-bonded rings on the aromaticity of the phenyl rings, the HOMA (harmonic oscillator model of aromaticity) descriptor of -electron delocalization has been calculated for conformations of (I) with and without intramolecular hydrogen bonds. In the planar conformation of (I), the HOMA values for both benzene rings are lower than in hypothetical conformations without intramolecular hydrogen bonds.
File Format	HTM / HTML
e-ISSN	20532296
Journal	Acta Crystallographica Section C Crystal Structure Communications
Issue Number	Pt 4
Volume Number	68
Language	English
Publisher	IUCr/Wiley
Publisher Date	2012-04-01
Publisher Place	United States
Access Restriction	Open
Subject Keyword	Discipline Analytical Chemistry Discipline Crystallography Triazines Chemistry Crystallography, X-ray Electrons Hydrogen Bonding Models, Molecular Molecular Structure
Content Type	Text
Resource Type	Article

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