The degree of proton transfer for XH center dot center dot center dot NH3 (X = F, Br, HS, and HCOO) heterodimers upon attachment of an excess electron

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	The degree of proton transfer for XH center dot center dot center dot NH3 (X = F, Br, HS, and HCOO) heterodimers upon attachment of an excess electron
	Dong, Lihua 1,2; Wang, Jinhu 3
	2012-03-01
发表期刊	COMPUTATIONAL AND THEORETICAL CHEMISTRY
ISSN	2210-271X
卷号	983 页码:95-100
文章类型	Article
摘要	A DFT method is employed to elucidate the degree of proton transfer (PT) for XH center dot center dot center dot NH3 (X = F, Br. HS, and HCOO) heterodimers upon an excess electron attachment. Only the anionic complex of (BrH center dot center dot center dot NH3)(-) has an intermolecular barrier-free proton transfer (BFPT) with a larger vertical detachment energy (VDE) of 16.60 kcal/mol. The anionic complexes without BFPT have only one (F-H center dot center dot center dot NH3- and HCOO-H center dot center dot center dot NH3-) or two minima (HS-H center dot center dot center dot NH3- and HS-NH4+) in the potential energy surfaces (PESs). In the latter case, there is a transition state with an energy barrier of 1.76 kcal/mol. When solvent is considered as the environmental conditions, intermolecular PT occurs for anionic complexes of (H2O)(n)(FH center dot center dot center dot NH3)(-) and (H2O)(n)(HCOOH center dot center dot center dot NH3)(-). The minimum number of water molecules is three for the former and two for the latter respectively. (C) 2012 Elsevier B.V. All rights reserved.; A DFT method is employed to elucidate the degree of proton transfer (PT) for XH center dot center dot center dot NH3 (X = F, Br. HS, and HCOO) heterodimers upon an excess electron attachment. Only the anionic complex of (BrH center dot center dot center dot NH3)(-) has an intermolecular barrier-free proton transfer (BFPT) with a larger vertical detachment energy (VDE) of 16.60 kcal/mol. The anionic complexes without BFPT have only one (F-H center dot center dot center dot NH3- and HCOO-H center dot center dot center dot NH3-) or two minima (HS-H center dot center dot center dot NH3- and HS-NH4+) in the potential energy surfaces (PESs). In the latter case, there is a transition state with an energy barrier of 1.76 kcal/mol. When solvent is considered as the environmental conditions, intermolecular PT occurs for anionic complexes of (H2O)(n)(FH center dot center dot center dot NH3)(-) and (H2O)(n)(HCOOH center dot center dot center dot NH3)(-). The minimum number of water molecules is three for the former and two for the latter respectively. (C) 2012 Elsevier B.V. All rights reserved.
关键词	Excess Electron Barrier-free Proton Transfer (Bfpt) Vertical Detachment Energy (Vde) Potential Energy Surfaces (Pess)
WOS标题词	Science & Technology ; Physical Sciences
关键词[WOS]	MOLECULAR-ORBITAL METHODS ; DIPOLE-BOUND ANIONS ; GAUSSIAN-TYPE BASIS ; HYDROGEN-CHLORIDE ; ORGANIC-MOLECULES ; GAS-PHASE ; AB-INITIO ; URACIL ; COMPLEXES ; AMMONIUM
收录类别	SCI
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
WOS记录号	WOS:000301317800015
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://210.75.249.4/handle/363003/3716
专题	中国科学院西北高原生物研究所
作者单位	1.Taishan Med Univ, Sch Chem Engn, Tai An 271000, Shandong, Peoples R China 2.Chinese Acad Sci, Key Lab Adaptat & Evolut Plateau Biota, NW Inst Plateau Biol, Xining 810001, Qinghai, Peoples R China 3.Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China
推荐引用方式 GB/T 7714	Dong, Lihua,Wang, Jinhu. The degree of proton transfer for XH center dot center dot center dot NH3 (X = F, Br, HS, and HCOO) heterodimers upon attachment of an excess electron[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2012,983:95-100.
APA	Dong, Lihua,&Wang, Jinhu.(2012).The degree of proton transfer for XH center dot center dot center dot NH3 (X = F, Br, HS, and HCOO) heterodimers upon attachment of an excess electron.COMPUTATIONAL AND THEORETICAL CHEMISTRY,983,95-100.
MLA	Dong, Lihua,et al."The degree of proton transfer for XH center dot center dot center dot NH3 (X = F, Br, HS, and HCOO) heterodimers upon attachment of an excess electron".COMPUTATIONAL AND THEORETICAL CHEMISTRY 983(2012):95-100.

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