Journal
CHEMICAL PHYSICS LETTERS
Volume 584, Issue -, Pages 43-48Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2013.08.025
Keywords
-
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available