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.

引用

页码：101 / 110

页数：10

共 46 条

[1]

ABRAHAM R, 1963, J COMPUT CHEM

[2] APPROACHES TO CHARGE CALCULATIONS IN MOLECULAR MECHANICS .2. RESONANCE EFFECTS IN CONJUGATED SYSTEMS [J].

ABRAHAM, RJ ;

HUDSON, B .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1984, 5 (06) :562-570

[3] APPROACHES TO CHARGE CALCULATIONS IN MOLECULAR MECHANICS [J].

ABRAHAM, RJ ;

GRIFFITHS, L ;

LOFTUS, P .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (03) :407-416

[4]

ABRAHAM RJ, 1987, J COMPUT CHEM, V9, P288

[5] USE OF THE C-13-NMR CHEMICAL-SHIFT CHARGE-DENSITY LINEAR RELATIONSHIP FOR RECOGNITION AND RANKING OF CHEMICAL STRUCTURES [J].

BANGOV, IP .

ANALYTICA CHIMICA ACTA, 1988, 209 (1-2) :29-43

[6]

BANGOV IP, 1987, Z PHYS CHEM-LEIPZIG, V268, P891

[7] EMPIRICAL ADDITIVE PARAMETER AND AUTOMATIC ASSIGNMENT OF C-13 NMR SIGNALS OF SOME ARYL AND HETEROARYL GROUPS - A NEW CRITERION FOR A LINEAR RELATIONSHIP BETWEEN C-13 CHEMICAL-SHIFTS AND CHARGE-DENSITIES [J].

BANGOV, IP ;

RADEGLIA, R .

ORGANIC MAGNETIC RESONANCE, 1983, 21 (07) :443-449

[8] AUTOMATIC ASSIGNMENT OF C-13 NMR SIGNALS BASED ON THE KARPLUSPOPLE EQUATION [J].

BANGOV, IP .

JOURNAL OF MOLECULAR STRUCTURE, 1984, 115 (MAR) :267-270

[9] AUTOMATIC ASSIGNMENT OF C-13 NMR-SPECTRA BASED ON THE CHEMICAL SHIFT-CHARGE DENSITY RELATIONSHIP [J].

BANGOV, IP .

ORGANIC MAGNETIC RESONANCE, 1981, 16 (04) :296-303

[10]

BAUMER L, 1989, TETRAHEDRON COMPUT M, V2, P105

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