ELECTROCYCLIC RING-OPENING OF 1ALPHA,4ALPHA BICYCLO[2.2.0]HEXA-2,5-DIENES AND 1ALPHA,4BETA-BICYCLO[2.2.0]HEXA-2,5-DIENES (CIS AND TRANS DEWAR BENZENES) - MNDO (MODIFIED NEGLECT OF DIATOMIC OVERLAP) SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS

被引：13

作者：

DEWAR, MJS ^{[1
]}

FORD, GP ^{[1
]}

RZEPA, HS ^{[1
]}

机构：

[1] UNIV TEXAS,AUSTIN,TX 78712

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1977年 / 20期

关键词：

D O I：

10.1039/c39770000728

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：728 / 730

页数：3

共 21 条

[1] UNSYMMETRICAL SUBSTITUENT EFFECTS ON ANTIAROMATIC TRANSITION-STATE FOR REARRANGEMENT OF BICYCLO[2.2.0]HEXADIENE TI BENZENE [J].

BRESLOW, R ;

SCHMIDT, AH ;

NAPIERSK.J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (16) :5906-&

[2] NATURE OF TRANSITION-STATES IN FORBIDDEN ELECTROCYCLIC REACTIONS [J].

DEWAR, MJS ;

KIRSCHNE.S .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (16) :5244-5246

[3] MNDO STUDY OF OZONE AND ITS DECOMPOSITION INTO (O2+O) [J].

DEWAR, MJS ;

OLIVELLA, S ;

RZEPA, HS .

CHEMICAL PHYSICS LETTERS, 1977, 47 (01) :80-84

[4] 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

[5] 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

[6] ORBITAL ISOMERISM AS A CONTROLLING FACTOR IN CHEMICAL REACTIVITY [J].

DEWAR, MJS ;

KIRSCHNE.S ;

KOLLMAR, HW .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (16) :5240-5242

[7] MINDO-2' AND MINDO-3 STUDIES OF ELECTROCYCLIC CONVERSION OF DEWAR BENZENE INTO BENZENE [J].

DEWAR, MJS ;

KIRSCHNER, S .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1975, (12) :463-464

[8] ORBITAL ISOMERISM IN BIRADICAL PROCESSES [J].

DEWAR, MJS ;

KIRSCHNE.S ;

KOLLMAR, HW ;

WADE, LE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (16) :5242-5244

[9]

DEWAR MJS, 1974, J AM CHEM SOC, V96, P1579

[10]

DEWAR MJS, 1975, J AM CHEM SOC, V97, P1285

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