QUANTUM CHEMICAL CALCULATIONS FOR THE DETERMINATION OF THE MOLECULAR-STRUCTURE OF CONJUGATED COMPOUNDS .18. CRITICAL-EXAMINATION OF APPROXIMATE LCAO MO METHODS .1. REASONS FOR THE FAILURE OF THE CNDO AND INDO METHODS IN THEORETICAL CONFORMATIONAL-ANALYSIS OF CONJUGATED COMPOUNDS

被引：37

作者：

BIRNER, P ^{[1
]}

HOFMANN, HJ ^{[1
]}

机构：

[1] KARL MARX UNIV,SEKT BIOWISSENSCHAF,DDR-7010 LEIPZIG,GER DEM REP

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1982年 / 21卷 / 05期

关键词：

D O I：

10.1002/qua.560210508

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：

引用

页码：833 / 843

页数：11

共 41 条

[1] ROTATIONAL-ISOMERISM .13. ROTATIONAL-ISOMERISM IN FURFURALDEHYDE [J].

ABRAHAM, RJ ;

SIVERNS, TM .

TETRAHEDRON, 1972, 28 (11) :3015-&

[2] AB-INITIO CALCULATIONS ON EQUILIBRIUM GEOMETRY AND ROTATION BARRIERS IN BIPHENYL [J].

ALMLOE, J .

CHEMICAL PHYSICS, 1974, 6 (01) :135-139

[3] ELECTRONIC-STRUCTURE AND PHYSICOCHEMICAL PROPERTIES OF AZO-COMPOUNDS .19. CONCERNING CONFORMATION OF ISOLATED BENZYLIDENEANILINE [J].

BALLY, T ;

HASELBACH, E ;

LANYIOVA, S ;

MARSCHNER, F ;

ROSSI, M .

HELVETICA CHIMICA ACTA, 1976, 59 (02) :486-498

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

BENEDIX, R ;

BIRNER, P ;

BIRNSTOCK, F ;

HOFMANN, HJ ;

HENNIG, H .

JOURNAL OF MOLECULAR STRUCTURE, 1979, 51 (01) :99-105

[5] ALTERNATE EFFECTS OF CHARGE-DISTRIBUTIONS .1. IRDO (INTERMEDIATE RETENTION OF DIFFERENTIAL OVERLAP) CALCULATIONS ON INFLUENCE OF ELECTRON PAIRS OF NITROGEN ON RELATIVE ACIDITY OF BETA-PICOLIN [J].

BIRNER, P ;

KOHLER, HJ ;

WEISS, C .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (05) :917-922

[6] C-H ACIDITY - COMPARATIVE CNDO-2 AND NDDO CALCULATIONS ON REACTIVITY OF AZABENZENES [J].

BIRNER, P ;

KOHLER, HJ ;

WEISS, C .

CHEMICAL PHYSICS LETTERS, 1974, 27 (03) :347-350

[7] SCF-MO-CNDO STUDY OF EQUILIBRIUM GEOMETRIES, FORCE CONSTANTS, AND BONDING ENERGIES - CNDO/BW .1. PARAMETERIZATION [J].

BOYD, RJ ;

WHITEHEA.MA .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1972, (01) :73-&

[8] MOLECULAR ORBITAL CALCULATIONS OF LONE PAIR INTERACTIONS IN HEXAHYDROPYRIMIDINE [J].

CHEN, FP ;

JESAITIS, RG .

JOURNAL OF THE CHEMICAL SOCIETY D-CHEMICAL COMMUNICATIONS, 1970, (22) :1533-&

[9] GROUND-STATES OF MOLECULES .39. MNDO RESULTS FOR MOLECULES CONTAINING HYDROGEN, CARBON, NITROGEN, AND OXYGEN [J].

DEWAR, MJS ;

THIEL, W .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4907-4917

[10] GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS [J].

DEWAR, MJS ;

THIEL, W .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4899-4907

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