AB-INITIO MOLECULAR-ORBITAL STUDY OF SN2 REACTION OF H- WITH HF

被引：6

作者：

BAYBUTT, P ^{[1
]}

机构：

[1] BATTELLE MEM INST,COLUMBUS,OH 43201

来源：

CHEMICAL PHYSICS LETTERS | 1975年 / 30卷 / 02期

关键词：

D O I：

10.1016/0009-2614(75)80123-0

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：293 / 295

页数：3

共 18 条

[1] INTERPRETATION OF CHARGE AND ENERGY CHANGES IN 2 NUCLEOPHILIC DISPLACEMENT REACTIONS [J].

BADER, RFW ;

DUKE, AJ ;

MESSER, RR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (23) :7715-7721

[2]

BAYBUTT P, TO BE PUBLISHED

[3] AB INITIO CALCULATIONS ON A TYPICAL SN2REACTION - ELECTRONIC STRUCTURE OF METHYL FLUORIDE AND OF TRANSITION STATE (FCH3F)- [J].

BERTHIER, G ;

DAVID, DJ ;

VEILLARD, A .

THEORETICA CHIMICA ACTA, 1969, 14 (04) :329-&

[4] INFLUENCE OF SOLVATION ON CALCULATED ACTIVATION-ENERGY FOR REACTION CH3F+F- [J].

CREMASCHI, P ;

SIMONETT.M ;

GAMBA, A .

THEORETICA CHIMICA ACTA, 1972, 25 (03) :237-+

[5] Ab initio calculation of activation energy for an SN2 reaction [J].

Dedieu, A. ;

Veillard, A. .

CHEMICAL PHYSICS LETTERS, 1970, 5 (06) :328-330

[6] COMPARATIVE STUDY OF SOME SN2 REACTIONS THROUGH AB-INITIO CALCULATIONS [J].

DEDIEU, A ;

VEILLARD, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (19) :6730-&

[7] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :716-+

[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .4. REPRESENTATION OF POLARIZATION FUNCTIONS FOR FIRST ROW ATOMS AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (08) :3958-&

[9] A CORRELATION OF REACTION RATES [J].

HAMMOND, GS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1955, 77 (02) :334-338

[10]

HARIHARAN PC, 1973, THESIS CARNEGIE MELL

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