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A theoretical investigation of the C-H center dot center dot center dot O interaction between substituted phenylacetylenes and water
被引：5
作者：
Masunov, A
Dannenberg, JJ
机构：
[1] CUNY HUNTER COLL, DEPT CHEM, NEW YORK, NY 10021 USA
[2] GRAD SCH, NEW YORK, NY 10021 USA
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
|
1996年
/
371卷
关键词：
acidity;
AM1;
interaction energy;
hydrogen bond;
D O I：
10.1016/S0166-1280(96)04561-7
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 C-H ... O H-bonding interactions between water and various para-substituted phenylacetylenes have been calculated using the AMI semiempirical molecular orbital method which had been previously shown to be accurate for C-H ... O interactions. Both the interaction energy and the H ... O distances vary linearly with the deprotonation energies calculated by the same method.
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页码：17 / 19
页数：3
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