FAST CALCULATION OF PI-ELECTRON CHARGE-DENSITIES IN ORGANIC-MOLECULES - NON-CONDENSED COMPOUNDS

被引：1
|
作者：
BANGOV, IP [1 ]
FUNATSU, K [1 ]
DELCARPIO, C [1 ]
SASAKI, S [1 ]
机构：
[1] TOYOHASHI UNIV TECHNOL,DEPT KNOWLEDGE BASED INFORMAT ENGN,TEMPAKU KU,TOYOHASHI,AICHI 441,JAPAN
来源：
ANALYTICA CHIMICA ACTA | 1995年 / 314卷 / 1-2期
关键词：
PHENYLS; SUBSTITUTED; MOLECULAR ORBITALS; CHARGE DENSITIES; FAST CALCULATION; FINITE DIFFERENCES THEORY; NUCLEAR MAGNETIC RESONANCE; PERTURBATION THEORY;
D O I：
10.1016/0003-2670(95)00222-L
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
A novel approach to fast computation of pi-electron charges in non-condensed conjugated systems is described. The conjugated parts of the molecular structure are regarded as formed of simple rings (annulenes) and chains (polyenes) and their molecular orbital (MO) energies and eigenvectors are given with simple analytical expressions. The nature of the different atoms within the structure are further characterized by employing the perturbation MO theory. The reliability of the charges is tested by correlations with C-13 nuclear magnetic resonance chemical shifts.
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页码：101 / 110
页数：10
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