Existence of hydrogen bonding between the hydrogen sulfide and hydroperoxy radical:: H2S•HO2

被引：8
|
作者：
Zhou, ZY [1 ]
Qu, YH
Gu, L
Gao, HW
Cheng, XL
机构：
[1] Qufu Normal Univ, Dept Chem, Shandong 273165, Qufu, Peoples R China
[2] Crystal Mat Shandong Univ, State Key Lab, Jinan 250100, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 586卷
基金：
中国国家自然科学基金;
关键词：
density functional theory; hydrogen bonding; hydrogen sulfide; hydroperoxy radical;
D O I：
10.1016/S0166-1280(02)00082-9
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：
The hydrogen bonding between the hydrogen sulfide and the hydroperoxyl radical has been studied for the first time using the UNM2 and UB3LYP methods with various basis sets. A total of three low-lying minima were found. The estimate of the H2S-HO2 vibrational frequencies are also made. Structure 7 is predicted to be the global minimum, with a binding energy Do of about 3.87 kcal/mol calculated at G2(MP2,SVP) level. The global minimum has a five-membered ring like structure with two distorted hydrogen bonds. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：149 / 157
页数：9
相关论文
共 50 条
  • [11] On the nature of hydrogen bonding in the H2S dimer
    Jaeger, Svenja
    Khatri, Jai
    Meyer, Philipp
    Henkel, Stefan
    Schwaab, Gerhard
    Nandi, Apurba
    Pandey, Priyanka
    Barlow, Kayleigh R.
    Perkins, Morgan A.
    Tschumper, Gregory S.
    Bowman, Joel M.
    van der Avoird, Ad
    Havenith, Martina
    NATURE COMMUNICATIONS, 2024, 15 (01)
  • [12] THEORETICAL STUDY OF THE HYDROGEN BOND CHARACTER BETWEEN THE FNO AND HO2 RADICAL
    Qin He
    Li Zhi-Feng
    JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2010, 9 (05): : 925 - 934
  • [13] Inhibition and Promotion of Pyrolysis by Hydrogen Sulfide (H2S) and Sulfanyl Radical (SH)
    Zeng, Zhe
    Altarawneh, Mohammednoor
    Oluwoye, Ibukun
    Glarborg, Peter
    Dlugogorski, Bogdan Z.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 120 (45): : 8941 - 8948
  • [14] A photoionization study of the hydroperoxyl radical, HO2, and hydrogen peroxide, H2O2
    Litorja, M
    Ruscic, B
    JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1998, 97 (1-2) : 131 - 146
  • [15] Potential energy surface for the hydroperoxy and water (HO2•H2O) radical complex
    Belair, SD
    Kais, S
    Francisco, JS
    MOLECULAR PHYSICS, 2002, 100 (02) : 247 - 253
  • [16] Hydrogen Sulfide (H2S) Gas Sensor: A Review
    Ali, Fajr I. M.
    Awwad, Falah
    Greish, Yaser E.
    Mahmoud, Saleh T.
    IEEE SENSORS JOURNAL, 2019, 19 (07) : 2394 - 2407
  • [17] Hydrogen sulfide (H2S) in urban ambient air
    Kourtidis, K.
    Kelesis, A.
    Petrakakis, M.
    ATMOSPHERIC ENVIRONMENT, 2008, 42 (32) : 7476 - 7482
  • [18] Hydrogen Sulfide (H2S) Removal via MOFs
    Georgiadis, Amvrosios G.
    Charisiou, Nikolaos
    Yentekakis, Ioannis, V
    Goula, Maria A.
    MATERIALS, 2020, 13 (16)
  • [19] The dipole moment surface for hydrogen sulfide H2S
    Azzam, Ala'a A. A.
    Lodi, Lorenzo
    Yurchenko, Sergey N.
    Tennyson, Jonathan
    JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 2015, 161 : 41 - 49
  • [20] Chemical approaches for the detection of hydrogen sulfide (H2S)
    Baez, Nelmi O. Devarie
    Zhang, Dehui
    Liu, Chunrong
    Peng, Bo
    Zhao, Yu
    Xian, Ming
    NITRIC OXIDE-BIOLOGY AND CHEMISTRY, 2012, 27 : S40 - S40
12345