THE C6H6 POTENTIAL-ENERGY SURFACE - AUTOMERIZATION OF BENZENE

被引：26

作者：

MERZ, KM

SCOTT, LT

机构：

[1] UNIV NEVADA,COLL ARTS & SCI,DEPT CHEM,RENO,NV 89557

[2] UNIV NEVADA,COLL ARTS & SCI,CTR ADV STUDY,RENO,NV 89557

来源：

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS | 1993年 / 04期

关键词：

D O I：

10.1039/c39930000412

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

High-level ab initio calculations are reported, which provide insight into the mechanism of the uncatalysed automerization of benzene,

引用

页码：412 / 414

页数：3

共 18 条

[1]

[Anonymous], 1986, AB INITIO MOL ORBITA

[2] AZULENE-NAPHTHALENE REARRANGEMENT - INVOLVEMENT OF 1-PHENYLBUTEN-3-YNES AND 4-PHENYL-1,3-BUTADIENYLIDENE [J].

BECKER, J ;

WENTRUP, C ;

KATZ, E ;

ZELLER, KP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (15) :5110-5112

[3] CONVERSION OF BENZVALENE TO BENZENE [J].

DEWAR, MJS ;

KIRSCHNER, S .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (10) :2932-2933

[4] THERMAL REARRANGEMENTS OF C10H8 SPECIES - BENZVALENE ANALOGS AND THE AUTOMERIZATION OF NAPHTHALENE [J].

DEWAR, MJS ;

MERZ, KM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (17) :5146-5153

[5] THE C10H8 POTENTIAL-ENERGY SURFACE - THE AZULENE-TO-NAPHTHALENE REARRANGEMENT [J].

DEWAR, MJS ;

MERZ, KM .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (17) :5142-5145

[6] MULTIBOND REACTIONS CANNOT NORMALLY BE SYNCHRONOUS [J].

DEWAR, MJS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (01) :209-219

[7]

FRISCH MJ, 1988, GAUSSIAN 88

[8] RAPID GEOMETRY OPTIMIZATION FOR SEMI-EMPIRICAL MOLECULAR ORBITAL METHODS [J].

MCIVER, JW ;

KOMORNICKI, A .

CHEMICAL PHYSICS LETTERS, 1971, 10 (03) :303-+

[9] STRUCTURE OF TRANSITION-STATES IN ORGANIC REACTIONS - GENERAL THEORY AND AN APPLICATION TO CYCLOBUTENE-BUTADIENE ISOMERIZATION USING A SEMIEMPIRICAL MOLECULAR-ORBITAL METHOD [J].

MCIVER, JW ;

KOMORNIC.A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (08) :2625-&

[10] THERMAL REARRANGEMENTS OF AROMATIC-COMPOUNDS .11. BENZENE-RING CONTRACTIONS AT HIGH-TEMPERATURES - EVIDENCE FROM THE THERMAL INTERCONVERSIONS OF ACEANTHRYLENE, ACEPHENANTHRYLENE, AND FLUORANTHENE [J].

SCOTT, LT ;

ROELOFS, NH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (18) :5461-5465

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