THERMODYNAMIC CALCULATIONS FOR REACTIONS INVOLVING HYDROGEN HALIDE POLYMERS, IONS, AND LEWIS-ACID ADDUCTS .1. POLYFLUOROHYDROGENATE(1-) ANIONS (HNF(N+1)(-)), POLYFLUOROHYDROGEN(I) CATIONS (HN+1FN+), AND HYDROGEN-FLUORIDE POLYMERS ((HF)(N))

被引:37
作者
CHANDLER, WD
JOHNSON, KE
CAMPBELL, JLE
机构
[1] Department of Chemistry, University of Regina, Regina
[2] Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena
关键词
D O I
10.1021/ic00124a006
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
Semiempirical (MNDO, AM1 and PM3) and ab initio (HF/3-21+G(d,p), MP2/3-21+G(d,p), HF/6-311+G(d,p) and MP2/6-311+G(d,p)) energy minimization and frequency calculations have been carried out on five hydrogen fluoride polymers, (HF)(n), n = 2, 3, 4, 5, and 6; on four polyfluorohydrogenate(1-) anions, HnFn+1-, n = 1, 2, 3, and 4; and on two polyfluorohydrogen(I) cations, Hn+1Fn+ n = 1 and 2. From the results, Delta G degrees, Delta H degrees, Delta S degrees values have been calculated for a number of reactions involving these species. The thermodynamic data are presented for 23 reactions using calculations at the MP2/6-311+G(d,p) level, along with a comparison of Delta G degrees values obtained from all seven molecular orbital methods.
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页码:4943 / 4949
页数:7
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