STABILITY AND STRUCTURE OF BENZENE DIMER CATION (C6H6)2+ IN THE GAS-PHASE

被引:61
作者
HIRAOKA, K [1 ]
FUJIMAKI, S [1 ]
ARUGA, K [1 ]
YAMABE, S [1 ]
机构
[1] NARA UNIV EDUCAT,DEPT CHEM,NARA 630,JAPAN
关键词
D O I
10.1063/1.461270
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
The gas-phase equilibria of the clustering reaction (C6H6)n-1+ + C6H6 = (C6H6)n+ were studied with a pulsed electron-beam high-pressure mass spectrometer. The enthalpy changes - DELTA-H(n-1,n)0 for the reaction with n = 2-4 wre determined to be 20.6 +/- 1.0, 7.8 +/- 0.5, and approximately 7 kcal/mol, respectively. The structure of dimer cation (C6H6)2+ was determined by ab initio spin-restricted open-shell Hartree-Fock molecular orbital (ROHF MO) calculations. Two isomers, "axial C2" and "parallel C2-upsilon," are calculated to be located at the potential-energy minima. The axial C2 is 3.0 kcal/mol more stable than the parallel C2-upsilon by ROHF/6-31G**//ROHF/3-21G.
引用
收藏
页码:8413 / 8418
页数:6
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