ABINITIO INVESTIGATION INTO SN2 REACTION - FRONTSIDE ATTACK VERSUS BACKSIDE ATTACK IN REACTION OF F- WITH CH3F

被引:95
作者
SCHLEGEL, HB
MISLOW, K
BERNARDI, F
BOTTONI, A
机构
[1] PRINCETON UNIV,DEPT CHEM,PRINCETON,NJ 08540
[2] UNIV BOLOGNA,IST CHIM ORGAN,CNR,COMPOSTI CARBONIO LAB,I-40126 BOLOGNA,ITALY
来源
THEORETICA CHIMICA ACTA | 1977年 / 44卷 / 03期
关键词
D O I
10.1007/BF00551167
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
收藏
页码:245 / 256
页数:12
相关论文
共 46 条
[1]   HARTREE-FOCK THEORY FOR NEGATIVE-IONS [J].
AHLRICHS, R .
CHEMICAL PHYSICS LETTERS, 1975, 34 (03) :570-574
[2]   ORGANIC QUANTUM CHEMISTRY .24. A THEORETICAL STUDY OF STEREOCHEMISTRY OF SE2 AND SN2 REACTIONS [J].
ALLINGER, NL ;
TAI, JC ;
WU, FT .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (03) :579-&
[3]   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
[4]  
BADER RFW, 1975, THEORETICAL CHEMISTR, V2, P1
[5]   MOLECULAR-ORBITAL DESCRIPTION OF SN2 REACTIONS AT SILICON CENTERS [J].
BAYBUTT, P .
MOLECULAR PHYSICS, 1975, 29 (02) :389-403
[6]  
BERNARDI F, IN PRESS
[7]   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-&
[8]   ACTIVATION-ENERGIES IN NUCLEOPHILIC DISPLACEMENT-REACTIONS MEASURED AT 296 DEGREES K IN-VACUO [J].
BOHME, DK ;
MACKAY, GI ;
PAYZANT, JD .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (12) :4027-4028
[9]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
[10]   GAS-PHASE NUCLEOPHILIC DISPLACEMENT-REACTIONS [J].
BRAUMAN, JI ;
OLMSTEAD, WN ;
LIEDER, CA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (12) :4030-4031