THEORETICAL CALCULATION OF EQUILIBRIUM ISOTOPE EFFECTS USING ABINITIO FORCE-CONSTANTS - APPLICATION TO NMR ISOTOPIC PERTURBATION STUDIES

被引:177
作者
SAUNDERS, M [1 ]
LAIDIG, KE [1 ]
WOLFSBERG, M [1 ]
机构
[1] UNIV CALIF IRVINE,DEPT CHEM,IRVINE,CA 92717
关键词
D O I
10.1021/ja00207a001
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:8989 / 8994
页数:6
相关论文
共 32 条
[1]  
BIGELEISEN J, 1958, ADV CHEM PHYS, V1, P15
[2]   CALCULATION OF EQUILIBRIUM CONSTANTS FOR ISOTOPIC EXCHANGE REACTIONS [J].
BIGELEISEN, J ;
MAYER, MG .
JOURNAL OF CHEMICAL PHYSICS, 1947, 15 (05) :261-267
[3]  
BINKLEY JS, GAUSSIAN 82
[4]   C-13,H-1, AND H-2 NMR OBSERVATION OF TRIDEUTERATED CYCLOPROPYLMETHYL-CYCLOBUTYL CARBOCATION - A CONFIGURATIONALLY STABLE SPECIES [J].
BRITTAIN, WJ ;
SQUILLACOTE, ME ;
ROBERTS, JD .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (23) :7280-7282
[5]   THE ACCURATE EVALUATION OF AN EQUILIBRIUM ISOTOPE EFFECT INVOLVING DIATOMIC-MOLECULES [J].
CHEN, CL ;
WOLFSBERG, M .
ISOTOPENPRAXIS, 1987, 23 (06) :205-209
[6]  
COLLINS CJ, 1970, ACS MONOGRAPH, V167
[7]  
GRUSSBACH H, IN PRESS
[8]  
Hehre W.J., 1986, AB INITIO MOL ORBITA
[9]   DIRECT CALCULATION OF EQUILIBRIUM-CONSTANTS FOR ISOTOPIC EXCHANGE-REACTIONS BY ABINITIO MOLECULAR-ORBITAL THEORY [J].
HOUT, RF ;
WOLFSBERG, M ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (09) :3296-3298
[10]   NUCLEOPHILIC CAPTURE OF 2-BICYCLO[2.1.1]HEXYL CATIONS [J].
KIRMSE, W ;
ZELLMER, V ;
GOER, B .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (16) :4912-4917