ABINITIO QUANTUM CHEMICAL STUDY OF THE SN2 REACTION, CH3F+H--]CH4+F-, IN THE GAS-PHASE

被引:17
作者
HAVLAS, Z
MERKEL, A
KALCHER, J
JANOSCHEK, R
ZAHRADNIK, R
机构
[1] ACAD SCI GDR, CENT INST PHYS CHEM, DDR-1199 BERLIN, GERMANY
[2] KARL FRANZENS UNIV GRAZ, INST THEORET CHEM, A-8010 GRAZ, AUSTRIA
[3] CZECHOSLOVAK ACAD SCI, J HEYROVSKY INST PHYS CHEM & ELECTROCHEM, CS-12138 PRAGUE 2, CZECHOSLOVAKIA
关键词
D O I
10.1016/0301-0104(88)87106-4
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
收藏
页码:53 / 63
页数:11
相关论文
共 32 条
[1]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[2]   TENTATIVELY STANDARDIZED SYMMETRY COORDINATES FOR VIBRATIONS OF POLYATOMIC MOLECULES .9. TRIGONAL BIPYRAMIDAL XY3Z2 MODEL [J].
BRUNVOLL, J ;
CYVIN, SJ .
JOURNAL OF MOLECULAR STRUCTURE, 1969, 3 (1-2) :155-&
[3]   ABINITIO STUDY OF THE STRUCTURES AND VIBRATIONAL-SPECTRA OF THE HUCKEL 4N HETEROCYCLES AZIRENE, OXIRENE, AND THIIRENE [J].
CARSKY, P ;
HESS, BA ;
SCHAAD, LJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (03) :396-402
[4]  
CARSKY P, 1984, QCPE B, V4, P84
[5]   ON FINDING TRANSITION-STATES [J].
CERJAN, CJ ;
MILLER, WH .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (06) :2800-2806
[6]  
CERNUSAK I, 1986, CHEM PHYS LETT, V128, P538, DOI 10.1016/0009-2614(86)80669-8
[7]   EFFICIENT AND ACCURATE CALCULATION OF ANION PROTON AFFINITIES [J].
CHANDRASEKHAR, J ;
ANDRADE, JG ;
SCHLEYER, PV .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (18) :5609-5612
[8]   ON SLOPE OF FREE ENERGY PLOTS IN CHEMICAL KINETICS [J].
COHEN, AO ;
MARCUS, RA .
JOURNAL OF PHYSICAL CHEMISTRY, 1968, 72 (12) :4249-&
[9]   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-&
[10]  
DITCHFIELD R, 1973, THEOR CHIM ACTA, V28, P213