A comparison of hydrogen-bonded and van der Waals isomers of phenol••nitrogen and phenol••carbon monoxide:: An ab initio study

被引:33
作者
Chapman, DM
Müller-Dethlefs, K
Peel, JB
机构
[1] Univ York, Dept Chem, York YO10 5DD, N Yorkshire, England
[2] La Trobe Univ, Sch Chem, Bundoora, Vic 3083, Australia
关键词
D O I
10.1063/1.479508
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 hydrogen-bonded and van der Waals isomers of phenol .. nitrogen and phenol .. carbon monoxide in their neutral electronic (S-0) and cation ground state (D-0) were studied using ab initio HF/6-31G*, MP2/6-31G*, and B3LYP/6-31G* methods. The hydrogen-bonded isomers have the ligand bound via the hydroxyl group of the phenol ring, while the van der Waals isomers studied have the ligand located above the aromatic ring. For both complexes, the hydrogen-bonded isomer was found to be the most stable form for both the S-0 and the D-0 states. For phenol .. carbon monoxide, twice as many isomers as compared to phenol .. nitrogen were found. The hydrogen-bonded isomer with the carbon end bonded to the hydroxyl group was the most stable structure for both the S-0 and the D-0 states. (C) 1999 American Institute of Physics. [S0021-9606(99)01628-1].
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页码:1955 / 1963
页数:9
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