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

页码：43 / 48

页数：6

共 50 条

[1] Existence of hydrogen bonding between the hydrogen sulfide and hydroperoxy radical:: H2S•HO2
Zhou, ZY
Qu, YH
Gu, L
Gao, HW
Cheng, XL
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 586 : 149 - 157
[2] Hydrogen bonds between pyrazine and RCOOH (R=-H,-CH3, and -C6H5): A theoretical study
Nascimento, Renata X. D.
Belarmino, Marcia K. D. L.
Lima, Nathalia B. D.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2012, 112 (19) : 3147 - 3151
[3] How acidic are the selenocarboxylic acids RCSeOH and RCOSeH (R = H, F, Cl, NH2, CH3)?
Remko, M
Rode, BM
JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (03): : 431 - 435
[4] Ab initio calculation of hydrogen bonding between hydrogen fluoride molecule and hydroperoxy radical:: HF•HO2
Qu, YH
Bian, XF
Tang, HW
Si, PC
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 671 (1-3): : 173 - 177
[5] Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene
Li, Shu-Hao
Guo, Jun-Jiang
Li, Rui
Wang, Fan
Li, Xiang-Yuan
JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 120 (20): : 3424 - 3432
[6] Chiral discrimination in the hydrogen bonding complexes of the R-OOH (R=H and CH3) dimer
Du, DM
Fu, AP
Zhou, ZY
CHEMICAL PHYSICS LETTERS, 2004, 392 (1-3) : 162 - 167
[7] Regioselectivity, chemical bonding and physical nature of the interaction between imidazole and XAHs (X = H, F, Cl, Br, CH3, and A = S, Se, Te)
Isamura, Bienfait Kabuyaya
Lobb, Kevin Alan
Muya, Jules Tshishimbi
MOLECULAR PHYSICS, 2022, 120 (07)
[8] DOES THE HO2 RADICAL REACT WITH H2S, CH3SH, AND CH3SCH3
MELLOUKI, A
RAVISHANKARA, AR
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 1994, 26 (03) : 355 - 365
[9] COMPARATIVE ABINITIO STUDY OF (CH3)2CHX (X = F, CL) AND (CH3)2CX2-TYPE MOLECULES (X = H, F, CL)
MEYER, M
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1992, 89 (1-2): : 157 - 166
[10] The salts of chloronium ions R-Cl+-R (R = CH3 or CH2Cl): formation, thermal stability, and interaction with chloromethanes
Stoyanov, Evgenii S.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (18) : 12896 - 12904

← 1 2 3 4 5 →