Hydrogen-bonding between the hydrogen peroxide molecule and the hydroperoxy radical (H2O2-HO2):: the global minimum

被引：12
|
作者：
Alikhani, ME
Barone, V
机构：
[1] Univ Naples Federico II, Dept Chem, I-80126 Naples, Italy
[2] Univ Paris 06, Lab Dynam Interact & React, UMR 7075, F-75252 Paris 05, France
来源：
CHEMICAL PHYSICS LETTERS | 2004年 / 391卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2004.05.005
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：
Spectroscopic properties of H2O2-HO2 have been re-investigated by post Hartree-Fock methods including anharmonic vibrational effects through a second order perturbative approach. The results have been compared to recent experimental data. The very low barrier height computed for the conversion of the five-membered complex into its more stable six-membered counterpart (27 cm(-1)) explains why only the six-membered hydrogen-bonded complex is observed in argon matrices. The calculated anharnionic frequencies of the latter complex are in excellent agreement with experimental data. (C) 2004 Published by Elsevier B.V.
引用
收藏
页码：134 / 137
页数：4
相关论文
共 50 条
  • [31] INTRAMOLECULAR HYDROGEN-BONDING .2. INTRAMOLECULAR HYDROGEN-BONDING AND TAUTOMERISM IN ORTHO-PHENYLAZOPHENOLS
    LI, SS
    FENG, HZ
    JIN, MJ
    CHEN, YH
    SHENG, HY
    ACTA CHIMICA SINICA, 1982, 40 (07) : 577 - 587
  • [32] Satellite observations of the global distribution of hydrogen peroxide (H2O2) from ACE
    Allen, Nicholas D. C.
    Abad, Gonzalo Gonzalez
    Bernath, Peter F.
    Boone, Chris D.
    JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 2013, 115 : 66 - 77
  • [33] INFLUENCE OF THE HYDROGEN-BONDING ON THE EXTRACTABILITY .2.
    BUVARI, A
    FOLDEAKI, E
    BARCZA, L
    MAGYAR KEMIAI FOLYOIRAT, 1979, 85 (05): : 199 - 202
  • [34] 2+2 SALT FORMATION INDUCED BY HYDROGEN-BONDING
    MANABE, K
    OKAMURA, K
    DATE, T
    KOGA, K
    TETRAHEDRON LETTERS, 1994, 35 (17) : 2705 - 2708
  • [35] REACTIONS OF HYDROPEROXY RADICAL HO2 AND ITS ANION O2-
    SUTTON, HC
    RADIATION RESEARCH, 1974, 59 (01) : 59 - 59
  • [36] LOCALIZED ORBITAL STUDIES OF HYDROGEN-BONDING .4. SALICYLALDEHYDE, SALICYLALDIMINE, H2CO-H2O, AND H2CNH-H2O
    GORDON, MS
    MORRIS, ML
    ADVANCES IN MOLECULAR RELAXATION AND INTERACTION PROCESSES, 1978, 13 (02): : 95 - 106
  • [37] Hydrogen bonding between chlorine oxide and water (H2O.C1O) radical complex
    Fu, H
    Zhou, ZY
    Zhou, XM
    CHEMICAL PHYSICS LETTERS, 2003, 382 (3-4) : 466 - 474
  • [38] Hydrogen-bonding assemblies constructed from metalloligand building blocks and H2O
    Noro, S
    Kitagawa, S
    Wada, T
    INORGANICA CHIMICA ACTA, 2005, 358 (02) : 423 - 428
  • [39] MODELS OF LYSINE CYSTEINE HYDROGEN-BONDING IN METALLOTHIONEIN - HYDROGEN-BONDING BETWEEN AMMONIUM AND BENZENETHIOLATE IN [(C6H11)2NH2]2[CO(SC6H5)4]
    CHUNG, WP
    DEWAN, JC
    WALTERS, MA
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (02) : 525 - 530
  • [40] MECHANISM FOR REGULATION OF SUPEROXIDE RADICAL (O2-) AND HYDROGEN-PEROXIDE (H2O2) FORMATION IN PHAGOCYTES
    RISTER, M
    BAEHNER, RL
    KLINISCHE WOCHENSCHRIFT, 1978, 56 (09): : 473 - 473
12345