GROUND STATES OF SIGMA-BONDED MOLECULES .4. MINDO METHOD AND ITS APPLICATION TO HYDROCARBONS

被引：309
作者：
BAIRD, NC
DEWAR, MJS
机构：
[1] Department of Chemistry, University of Texas, Austin
来源：
JOURNAL OF CHEMICAL PHYSICS | 1969年 / 50卷 / 03期
关键词：
D O I：
10.1063/1.1671186
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：
A simple semiempirical valence shell SCF MO treatment of hydrocarbons is described which enables their heats of formation to be calculated to within a few kilocalories per mole, and which can be applied to a wide variety of saturated, unsaturated, and aromatic hydrocarbons including strained microcyclic systems. Geometries have to be assumed since the method does not lead to correct predictions of bond lengths, and it also fails to predict correctly the relative energies of rotational isomers. Otherwise the method is both simpler and more accurate than the PNDO treatment described in Papers I-III.
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页码：1262 / &
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共 46 条
[1]   PRELIMINARY RESULTS OF AN ELECTRON DIFFRACTION REINVESTIGATION OF CYCLOBUTANE AND CYCLOPENTANE [J].
ALMENNINGEN, A ;
SKANCKE, PPN ;
BASTIANSEN, O .
ACTA CHEMICA SCANDINAVICA, 1961, 15 (03) :711-&
[2]   GROUND STATES OF SIGMA-BONDED MOLECULES .2. STRAIN ENERGIES OF CYCLOPROPANES AND CYCLOPROPENES [J].
BAIRD, NC ;
DEWAR, MJS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (16) :3966-&
[3]   UNTERSUCHUNG DER ROTATIONSISOMERIE DES BISCYCLOPROPYLS MIT HILFE DER ELEKTRONENBEUGUNGSMETHODE [J].
BASTIANSEN, O ;
DEMEIJER.A .
ACTA CHEMICA SCANDINAVICA, 1966, 20 (02) :516-+
[4]   LEAST-SQUARES REFINEMENT OF MOLECULAR STRUCTURES FROM GASEOUS ELECTRON-DIFFRACTION SECTOR MICROPHOTOMETER DATA .3. REFINEMENT OF CYCLOPROPANE [J].
BASTIANSEN, O ;
FRITSCH, FN ;
HEDBERG, K .
ACTA CRYSTALLOGRAPHICA, 1964, 17 (05) :538-&
[5]   BOND ENERGIES [J].
BENSON, SW .
JOURNAL OF CHEMICAL EDUCATION, 1965, 42 (09) :502-&
[6]   GROUND STATES OF CONJUGATED MOLECULES .I. SEMIEMPIRICAL SCF MO TREATMENT AND ITS APPLICATION TO AROMATIC HYDROCARBONS [J].
CHUNG, ALH ;
DEWAR, MJS .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (02) :756-&
[7]   APPROXIMATE AB INITIO CALCULATIONS ON POLYATOMIC MOLECULES [J].
COOK, DB ;
HOLLIS, PC ;
MCWEENY, R .
MOLECULAR PHYSICS, 1967, 13 (06) :553-&
[8]   MOLECULAR ORBITALS FOR GENERAL POLYATOMIC MOLECULES .1. [J].
CUSACHS, LC ;
CUSACHS, BB .
JOURNAL OF PHYSICAL CHEMISTRY, 1967, 71 (04) :1060-&
[9]   GROUND STATES OF CONJUGATED MOLECULES .V. FUSED CYCLOBUTADIENES [J].
DEWAR, MJS ;
GLEICHER, GJ .
TETRAHEDRON, 1965, 21 (07) :1817-&
[10]   GROUND STATES OF SIGMA-BONDED MOLECULES .I. A SEMIEMPIRICAL SCF MO TREATMENT OF HYDROCARBONS [J].
DEWAR, MJS ;
KLOPMAN, G .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1967, 89 (13) :3089-&
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