Hydrogen bonding interaction between HO2 radical and selected organic acids, RCOOH (R = CH3, H, Cl and F)

被引：4
|
作者：
Joshi, Ravi [1 ]
Ghanty, Tapan K. [2 ]
机构：
[1] Bhabha Atom Res Ctr, Chem Grp, Radiat & Photochem Div, Bombay 400085, Maharashtra, India
[2] Bhabha Atom Res Ctr, Chem Grp, Theoret Chem Sect, Bombay 400085, Maharashtra, India
来源：
CHEMICAL PHYSICS LETTERS | 2013年 / 584卷
关键词：
ELECTRONIC-STRUCTURE; BINDING-ENERGIES; BONDED COMPLEXES; FORMIC-ACID; MOLECULES; STATE;
D O I：
10.1016/j.cplett.2013.08.025
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：
A systematic study on the H-bonding interaction of hydroperoxyl radical with formic, acetic, chloroformic and fluoroformic acids has been carried out using B3LYP/6-311++G(2df,2p) and MP2/aug-cc-pVTZ methods. Several possible geometries have been considered, and the calculated global minima of RCOOH-HO2 have been found to be planar cyclic structure with two hydrogen bonds. A definite trend has been found between the electron donating character of the R group with calculated bond lengths, binding energies and vibrational frequencies. The most stable complex of RCOOH-HO2 with H2O has been found to be associated with a planar cyclic structure involving three hydrogen bonds. (C) 2013 Elsevier B. V. All rights reserved.
引用
收藏
页码：43 / 48
页数：6
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