A THEORETICAL MNDO AND AM1 SCF-MO STUDY OF DIHYDROGEN ELIMINATION-REACTIONS

被引：5

作者：

AGRAFIOTIS, DK ^{[1
]}

RZEPA, HS ^{[1
]}

机构：

[1] UNIV LONDON IMPERIAL COLL SCI & TECHNOL,DEPT CHEM,LONDON SW7 2AY,ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 1989年 / 04期

关键词：

D O I：

10.1039/p29890000367

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

引用

页码：367 / 371

页数：5

共 23 条

[1] DIHYDROGEN TRANSFER-REACTIONS - AN SCF-MO STUDY OF THE RELATIVE ENERGIES OF THE CONCERTED AND STEPWISE PATHWAYS [J].

AGRAFIOTIS, DK ;

RZEPA, HS .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1987, (12) :902-904

[2]

AGRAFIOTIS DK, IN PRESS J CHEM S P2

[3] SOME MNDO SCF-MO COMPUTATIONS ON PROTON-TRANSFER SYSTEMS [J].

ANHEDE, B ;

BERGMAN, NA ;

MELANDER, L .

ACTA CHEMICA SCANDINAVICA SERIES A-PHYSICAL AND INORGANIC CHEMISTRY, 1983, 37 (10) :843-851

[4]

Bell R.P., 1980, TUNNEL EFFECT CHEM, DOI DOI 10.1007/978-1-4899-2891-7

[5] KINETICS AND MECHANISM OF PYROLYSIS OF 1,4-CYCLOHEXADIENE [J].

BENSON, SW ;

SHAW, R .

TRANSACTIONS OF THE FARADAY SOCIETY, 1967, 63 (532P) :985-&

[6] GROUND-STATES OF MOLECULES .51. MNDO (MODIFIED NEGLECT OF DIATOMIC OVERLAP) CALCULATIONS OF KINETIC ISOTOPE EFFECTS [J].

BROWN, SB ;

DEWAR, MJS ;

FORD, GP ;

NELSON, DJ ;

RZEPA, HS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (25) :7832-7836

[7] 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

[8] THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL [J].

DEWAR, MJS ;

ZOEBISCH, EG ;

HEALY, EF ;

STEWART, JJP .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) :3902-3909

[9] SEMIEMPIRICAL MODEL FOR 2-CENTER REPULSION INTEGRALS IN NDDO APPROXIMATION [J].

DEWAR, MJS ;

THIEL, W .

THEORETICA CHIMICA ACTA, 1977, 46 (02) :89-104

[10]

DEWAR MJS, QCPE506 PROGR

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