High level ab initio and density functional theory study of bond selective dissociation of CH3SH and CH3CH2SH radical cations

被引：0

作者：

Branko S. Jursic

机构：

[1] Department of Chemistry,

[2] University of New Orleans,undefined

[3] New Orleans,undefined

[4] LA 70148,undefined

[5] USA,undefined

来源：

Theoretical Chemistry Accounts | 1998年 / 100卷

关键词：

Key words: Ab inito; Density functional theory; Bond dissociation energies; Radical cations; Thiols;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Selective bond dissociation energies for CH3SH and CH3CH2SH radical cations were evaluated with G1, G2, G2MP2, B3LYP, BLYP, and SVWN computational methods. It was determined that both G2 and CBSQ evaluate very accurate bond dissociation energies for thiol radical cations, while gradient-corrected BLYP computes the best energies of three employed DFT methods. For the CH3CH2SH radical cation, new, higher than previously estimated selective bond dissociation energies were suggested.

引用

页码：329 / 332

页数：3

共 50 条

[41] MONITORED DEFORMATION BY POTENTIAL-INDUCED DEFECTS IN CH3(CH2)n-1 SH SELF-ASSEMBLED MONOLAYERS ON GOLD: EIS STUDY OF CHAIN LENGTH EFFECT ON SUBDIFFUSION AND SAMs' HETEROGENEITY
Mougari, Ahmed
Zabat, Mokhtar
Boudjadar, Smail
SURFACE REVIEW AND LETTERS, 2019, 26 (10)
[42] Study of H2O and HOCH2CH2OH Adsorption on the Relaxation Surface of β-Si3N4(0001) by Density Functional Theory
Peng Xin-Yu
Wang Xue-Ye
Wang Ling
Tan Yuan-Qiang
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2008, 27 (12) : 1439 - 1444
[43] Study of H2O and HOCH2CH2OH Adsorption on the Relaxation Surface of β-Si3N4（0001） by Density Functional Theory
彭新宇
王学业
王玲
谭援强
结构化学, 2008, 27 (12) : 1439 - 1444
[44] Study on CH4 Adsorption onto the Surfaces of Perovskite ABO3 (A=La, Ba; B=Zr, Co, Ce) by Density Functional Theory
Gao, Zishu
An, Hua
Lv, Li
Hou, Lichun
Han, Hui
Wang, Xiaojing
MATERIALS PROCESSING TECHNOLOGY, PTS 1-4, 2011, 291-294 : 1208 - +
[45] Hartree-Fock and density functional theory analysis of propylene insertion in Al(CH3)3/TiCl3/TiO2 (red.) in the presence of a Lewis base
de Oliveira, AP
Schuchardt, U
Custodio, R
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 1999, 146 (1-2) : 191 - 198
[46] A density functional theory study of the mechanisms of addition of transition metal oxides ReO3L (L=Cl-, O-, OCH3, CH3) to substituted ketenes
Ahmed, Issahaku
Tia, Richard
Adei, Evans
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2015, 14 (05)
[47] Comparison of the effects of Sr2+and Ca2+substitution on the structural and electronic properties of the perovskites CH3NH3Pb1-xYxI3 (Y--Sr, Ca) by using the Density Functional Theory
Soykan, C.
Gocmez, H.
PHYSICA B-CONDENSED MATTER, 2021, 600
[48] Research on Al12C12 as a gas sensor for detecting of CH4, CO, H2, NO and NH3 based on density functional theory
Huang, Bin
Li, Liukun
Ma, Yanqiu
Xie, Wenli
Li, Kangning
JOURNAL OF NANOPARTICLE RESEARCH, 2025, 27 (02)
[49] Study of spinodal decomposition and formation of nc-Al2O3/ZrO2 nanocomposites by combined ab initio density functional theory and thermodynamic modeling
Sheng, S. H.
Zhang, R. F.
Veprek, S.
ACTA MATERIALIA, 2011, 59 (09) : 3498 - 3509
[50] An ab initio/Rice-Ramsperger-Kassel-Marcus study of the hydrogen-abstraction reactions of methyl ethers, H3COCH3-x(CH3)x, x=0-2, by •OH; mechanism and kinetics
Zhou, Chong-Wen
Simmie, John M.
Curran, Henry J.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (26) : 7221 - 7233

← 1 2 3 4 5 →