A comparative computational study of FKrCCH ... Y, FCCKrH ... Y, and FCCH ... Y complexes (Y = BF, CO, N2, OH2, OH(CH3), O(CH3)2)

被引：2
|
作者：
McDowell, Sean A. C. [1 ]
Volney, Giselle S. [1 ]
机构：
[1] Univ W Indies, Dept Biol & Chem Sci, Cave Hill, Barbados
来源：
JOURNAL OF CHEMICAL PHYSICS | 2012年 / 136卷 / 12期
关键词：
NOBLE-GAS HYDRIDES; VIBRATIONAL FREQUENCY;
D O I：
10.1063/1.3696966
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 structural and spectroscopic changes in complexes of FCCKrH... Y and FKrCCH... Y (Y = BF, CO, N-2, OH2, OH(CH3), O(CH3)(2)) were computed at the MP2/6-31++G(d,p) level of theory and compared with the corresponding properties for FCCH... Y. The computed bond length changes and frequency shifts on complexation were rationalized by comparing with a perturbation model, which gives quantitative agreement with the standard ab initio results. A recently proposed model also gives a reasonable qualitative account of the observed trends in these complexes. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3696966]
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页数：6
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