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
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
收藏
页码:2337 / 2345
页数:9
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