Cooperative effect of CH•••O bonds in models for biological systems

被引：1
|
作者：
de Giambiagi, MS
Neto, MD
Neder, ADF
机构：
[1] Ctr Brasileiro Pesquisas Fis, BR-22290180 Rio De Janeiro, Brazil
[2] Univ Brasilia, Inst Quim, BR-70919970 Brasilia, DF, Brazil
来源：
JOURNAL OF MATHEMATICAL CHEMISTRY | 2005年 / 38卷 / 04期
关键词：
CH center dot center dot center dot O bonds; models for biological systems; cooperative effect in H-bonds; charge fluctuation correlation; three-center bond index;
D O I：
10.1007/s10910-005-6905-3
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
In order to calculate CH center dot center dot center dot O interactions appearing in biologically important systems, a preliminary study is performed for smaller models. MO bond indices I-XHY are calculated for dimers involving HCN, acetic acid, acetamide, glyoxal and formamide, as well as a ribose33-U35 pair appearing in tRNA(Phe) and 3MU-U, also related to RNA. The distance dependence obeys the same pattern for I-OHO, I-NHO and I-CHO. It is shown that the negative I-XHY sign is related to the lengthening of the XH distance; the fluctuation of net charges for the involved atoms is related to the bond index. All results point at a definite cooperative effect.
引用
收藏
页码：519 / 532
页数：14
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