QUANTUM CHEMICAL CALCULATIONS FOR DETERMINATION OF MOLECULAR-STRUCTURE OF CONJUGATED COMPOUNDS .14. CONFORMATIONAL STRUCTURE OF ALPHA-DIIMINE LIGANDS

被引：56
作者：
BENEDIX, R
BIRNER, P
BIRNSTOCK, F
HOFMANN, HJ
HENNIG, H
机构：
[1] KARL MARX UNIV,SEKT BIOWISSENSCH,DDR-701 LEIPZIG,GER DEM REP
[2] KARL MARX UNIV,SEKT CHEM,DDR-701 LEIPZIG,GER DEM REP
来源：
JOURNAL OF MOLECULAR STRUCTURE | 1979年 / 51卷 / 01期
关键词：
D O I：
10.1016/0022-2860(79)80273-2
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 conformational structure of some typical α-diimine ligands (2,2′-bipyridyl, glyoxaldiimine, glyoxal-N,N′-dimethyldiimine) is examined using the NDDO method. An analysis of the potential energy curves indicates the influence of specific lone-pair effects on the molecular structure. Based on a continuum model, changes of the molecular arrangement caused by solvent effects are estimated. © 1979.
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页码：99 / 105
页数：7
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