GEOMETRY OPTIMIZED AB-INITIO CALCULATIONS ON CYCLOPROPENONE AND DIMETHYLCYCLOPROPENONE

被引：21

作者：

FITZPATRICK, NJ ^{[1
]}

FANNING, MO ^{[1
]}

机构：

[1] UNIV COLL DUBLIN,DEPT CHEM,BELFIELD,DUBLIN 4,IRELAND

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1975年 / 25卷 / 01期

关键词：

D O I：

10.1016/0022-2860(75)87080-3

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：197 / 204

页数：8

共 12 条

[1] MICROWAVE-SPECTRUM, SUBSTITUTIONAL STRUCTURE, AND STARK AND ZEEMAN EFFECTS IN CYCLOPROPENONE [J].

BENSON, RC ;

FLYGARE, WH ;

ODA, M ;

BRESLOW, R .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (09) :2772-2777

[2] ISOLATION AND CHARACTERIZATION OF PURE CYCLOPROPENONE [J].

BRESLOW, R ;

ODA, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (13) :4787-&

[3]

CLARK DT, 1970, CHEM COMMUN, P147

[4] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[5]

FITZPATRICK NJ, UNPUBLISHED RESULT

[6] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .3. AB-INITIO STUDIES OF CHARGE DISTRIBUTION USING A MINIMAL SLATER-TYPE BASIS [J].

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (08) :2191-+

[7]

HEHRE WJ, QCPE236 PROGR

[8]

POPLE JA, 1970, APPROXIMATE MOLECULA

[9] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .8. GEOMETRIES, ENERGIES, AND POLARITIES OF C3 HYDROCARBONS [J].

RADOM, L ;

LATHAN, WA ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (21) :5339-&

[10] AB-INITIO SCF-MO CALCULATION OF METHYLENECYCLOPROPENE, CYCLOPROPENIMINE, AND CYCLOPROPENONE [J].

SKANCKE, A .

ACTA CHEMICA SCANDINAVICA, 1973, 27 (09) :3243-3250

← 1 2 →