1-Vinyl-5-amino-1H-tetrazole:: X-ray molecular and crystal structures and quantum-chemical DFT calculations

被引：19

作者：

Lyakhov, Alexander S. ^{[1
]}

Matulis, Vadim E. ^{[1
]}

Gaponik, Pavel N. ^{[1
]}

Voitekhovich, Sergei V. ^{[1
]}

Ivashkevich, Oleg A. ^{[1
]}

机构：

[1] Belarusian State Univ, Res Inst Physicochem Problems, Minsk 220030, BELARUS

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2008年 / 876卷 / 1-3期

关键词：

aminotetrazoles; vinyltetrazoles; tautomerism; pi-electron delocalization; X-ray analysis; quantum-chemical calculations;

D O I：

10.1016/j.molstruc.2007.06.027

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The crystal and molecular structures of 1-vinyl-5-amino-1H-tetrazole (VAT) were determined by single crystal X-ray diffraction. The amino group lies in the plane of the tetrazole ring and valence angles around the N atom are close to 120 degrees, the exocyclic C-N-amino bond being substantially shorter in comparison with "normal" C-N bond. Natural bond orbital analysis was performed, using density functional theory B3LYP method, to explain the structural peculiarities of crystalline VAT. By using MO calculations, relative stability of all possible tautomeric forms of protonated VAT molecule was investigated. (c) 2008 Published by Elsevier B.V.

引用

页码：260 / 267

页数：8

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