Molecular structure and electron density distribution in the crystals of 3,6-dimethoxy-1,2,4,5-tetrazine and 3-phenyl-1,2,4,5-tetrazine based on X-ray diffraction data at 120 and 150 K. ''Bent'' bonds in the six-membered heterocycle

被引：7

作者：

Antipin, MY ^{[1
]}

Timofeeva, TV ^{[1
]}

Yufit, DS ^{[1
]}

Sauer, J ^{[1
]}

机构：

[1] UNIV REGENSBURG, INST ORGAN CHEM, D-93053 REGENSBURG, GERMANY

来源：

RUSSIAN CHEMICAL BULLETIN | 1995年 / 44卷 / 12期

关键词：

tetrazines; molecular geometry; quantum-chemical calculations; X-ray structural analysis; electron density distribution;

D O I：

10.1007/BF00713604

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Characteristic features of the molecular geometry and electron density distribution in the crystals of 3,6-dimethoxy-1,2,4,5-tetrazine and 3-phenyl-1,2,4,5-tetrazine have been studied by X-ray structural analysis and quantum-chemical (RHF and MP2) and molecular mechanics (MM3) calculations. An unusual shift of the maxima of the deformation electron density from the N-N bonds toward the center of the heterocycles was found, which may be interpreted as a ''bending'' of the corresponding bonds. This ''bending'' was confirmed by calculations of characteristics of the electron density distribution within the multipole model.

引用

页码：2337 / 2345

页数：9

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