CALCULATION OF MOLECULAR PARAMETERS OF SMALL-RING UNSATURATED HYDROCARBONS BY A REFINED OMEGA-TECHNIQUE

被引：15

作者：

DORKO, EA

NIELSEN, HP

BAHR, WC

机构：

[1] Department of Mechanical Engineering, Air Force Institute of Technology Wright-Patterson Air Force Base, Ohio

来源：

THEORETICA CHIMICA ACTA | 1969年 / 14卷 / 05期

关键词：

D O I：

10.1007/BF00528234

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 electron densities, free valences, bond orders, bond lengths, and localization energies have been calculated for a number of highly-reactive small-ring unsaturated systems by means of a refined ω-technique. The systems considered include fulvene, dimethylenecyclobutene, trimethylenecyclo-propane, the dimethylenecyclopropanyl system, methylenecyclopropene and the cyclopropenyl system. In cases where comparison is possible, the calculated bond lengths agree to better than 1% with the experimental values. © 1969 Springer-Verlag.

引用

页码：357 / &

共 12 条

[1] COMPARISON OF VARIOUS TECHNIQUES FOR CALCULATION OF LOCALIZATION ENERGIES .I. ALTERNANT + NONALTERNANT HYDROCARBONS [J].

CHALVET, O ;

DAUDEL, R ;

KAUFMAN, JJ .

JOURNAL OF PHYSICAL CHEMISTRY, 1964, 68 (03) :490-&

[2] GROUND STATES OF CONJUGATED MOLECULES .3. CLASSICAL POLYENES [J].

DEWAR, MJS ;

GLEICHER, GJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1965, 87 (04) :692-&

[3] GROUND STATES OF CONJUGATED MOLECULES .2. ALLOWANCE FOR MOLECULAR GEOMETRY [J].

DEWAR, MJS ;

GLEICHER, GJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1965, 87 (04) :685-&

[4] REMARKS ON OMEGA-TECHNIQUE IN SIMPLE MO CALCULATIONS [J].

ETTINGER, R .

TETRAHEDRON, 1964, 20 (06) :1579-&

[5]

LOUGUETHIGGINS HC, 1959, P ROY SOC LOND A MAT, V251, P172

[6]

Mulliken R. S., 1941, J AM CHEM SOC, V63, P41, DOI 10.1021/ja01846a008.

[7]

NIELSEN HP, 1969, THESIS AIR FORCE I T

[8]

ROBERTS JD, 1961, MOLECULAR ORBITAL CA, P53

[9] A SIMPLE MOLECULAR ORBITAL TREATMENT OF HYPERCONJUGATION [J].

STREITWIESER, A ;

NAIR, PM .

TETRAHEDRON, 1959, 5 (2-3) :149-165

[10]

STREITWIESER A, 1961, MOLECULAR ORBITAL TH, P51

← 1 2 →