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.

引用

页码：17 / 19

页数：3

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