ICCAS OpenIR
Proton transfer in the [M center dot center dot center dot H center dot center dot center dot NH3](+) system (M=1,4-dioxane)
Shi, TJ; Wang, X; Shi, XH; Tian, ZX; Zhu, QH
2002-02-14
Source PublicationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN0166-1280
Volume578Pages:135-143
AbstractBy fixing the hydrogen bond length (0(...)H(...)N) at a value, the potential energy curves of the [(MHNH3)-H-...-N-...](+) were explored at the HF/6-31G(d) and B3LYP/6-31G(d) level of theory. The calculations indicate that as the hydrogen bond length is increased, the proton transfer barrier increases and the single-well potential energy curve tends to become double-welled. To model the proton transfer (PT) in 'real' system, the transition state connecting M-...(H-NH3)(+) and (M-H)+...NH3 has been optimized and the reaction path gives an estimate of the PT barrier. Correlated electronic structure calculation, coupled with ZPE correction, provides a better understanding of the PT barrier. (C) 2002 Elsevier Science B.V. All rights reserved.
KeywordAb Inition Proton Transfer Hydrogen Bond Potential Energy Curve
Indexed BySCI
Language英语
WOS IDWOS:000173617200017
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/79228
Collection中国科学院化学研究所
Corresponding AuthorShi, TJ
AffiliationChinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Shi, TJ,Wang, X,Shi, XH,et al. Proton transfer in the [M center dot center dot center dot H center dot center dot center dot NH3](+) system (M=1,4-dioxane)[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2002,578:135-143.
APA Shi, TJ,Wang, X,Shi, XH,Tian, ZX,&Zhu, QH.(2002).Proton transfer in the [M center dot center dot center dot H center dot center dot center dot NH3](+) system (M=1,4-dioxane).JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,578,135-143.
MLA Shi, TJ,et al."Proton transfer in the [M center dot center dot center dot H center dot center dot center dot NH3](+) system (M=1,4-dioxane)".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 578(2002):135-143.
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