INFLUENCE OF BASIS SET AND ELECTRON CORRELATION ON CALCULATED BARRIERS TO 1,2-HYDROGEN SHIFTS - THE OXONIOMETHYLENE CATION - A NEW CH3O+ ISOMER

被引：55

作者：

NOBES, RH

RADOM, L

RODWELL, WR

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1980年 / 74卷 / 02期

关键词：

D O I：

10.1016/0009-2614(80)85155-4

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

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页码：269 / 272

页数：4

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共 22 条

[1] ADENEY PD, UNPUBLISHED
[2] AB-INITIO STUDY OF METHYLCARBENE AND STEREOCHEMISTRY OF ITS REARRANGEMENT TO ETHYLENE
ALTMANN, JA
CSIZMADI.IG
YATES, K
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (13) : 4196 - 4201
[3] STEREOCHEMISTRY OF CARBENE REARRANGEMENTS - CORRELATION OF ABINITIO MOLECULAR-ORBITALS AS AN AID TO INVESTIGATION OF ELECTRON REDISTRIBUTION MECHANISM
ALTMANN, JA
CSIZMADIA, IG
YATES, K
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (18) : 5217 - 5222
[4] GROUND-STATES OF MOLECULES .20. MINDO/2 STUDY OF SOME CARBENES AND THEIR INTRAMOLECULAR REARRANGEMENTS
BODOR, N
DEWAR, MJS
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (26) : 9103 - 9106
[5] GASEOUS IONS .4. MINDO-3 CALCULATIONS FOR SOME SIMPLE ORGANIC CATIONS AND FOR THEIR HYDROGEN ELIMINATION-REACTIONS
DEWAR, MJS
RZEPA, HS
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (23) : 7432 - 7439
[6] DILL JD, 1979, J AM CHEM SOC, V101, P6531, DOI 10.1021/ja00516a010
[7] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
DITCHFIELD, R
HEHRE, WJ
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) : 724 - +
[8] VINYLIDENE-ACETYLENE REARRANGEMENT - SELF-CONSISTENT ELECTRON PAIRS STUDY OF A MODEL UNIMOLECULAR REACTION
DYKSTRA, CE
SCHAEFER, HF
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (05) : 1378 - 1382
[9] DYKSTRA CE, 1978, 346 U IND QUANT CHEM
[10] FARNELL L, UNPUBLISHED