DICP OpenIR
Theoretical study of iron acyl complexes modeling the active site of [Fe]-hydrogenase: Solvation effects play a significant role
Li, Chaozheng1,2; Fu, Zhiqiang2,3; Zhang, Xiaoqian1; Liu, Yufang1; Wang, Yong2
关键词Density Functional Theoretical Calculation Solvation Effects Iron Transition State Exothermic Process
刊名COMPUTATIONAL AND THEORETICAL CHEMISTRY
2015-07-15
DOI10.1016/j.comptc.2015.04.014
1064页:45-50
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]CLUSTER-FREE HYDROGENASE ; H-2-FORMING METHYLENETETRAHYDROMETHANOPTERIN DEHYDROGENASE ; DENSITY-FUNCTIONAL THERMOCHEMISTRY ; METAL-FREE HYDROGENASE ; FE-ONLY HYDROGENASE ; CYTOCHROME-P450 CATALYZED-REACTIONS ; CRYSTAL-STRUCTURE ; METHANOGENIC ARCHAEA ; DESULFOVIBRIO-DESULFURICANS ; LIGHT-INACTIVATION
英文摘要In this work, density functional theory (DFT) calculations were carried out to study the role of solvation effects on the reaction of diiron dithiolate complex with CO to form [Fe]-hydrogenase model complex. In the gas phase, the energy barrier of the first transition state TS1 species is ca. 6.1 kcal/mol higher than the second transition state TS2 species. However, when the solvation effects were included, the energy order was reversed, i.e., the energy barrier of TS1 falls ca. 1.2 kcal/mol lower than TS2, indicating that the insertion of the second CO to iron is the rate-determining step in the whole transformation process. The initial insertion of the CO plays an important role in increasing the reaction barrier of the binding of a second CO, which prevented the second step transformation. Thus, the solvation effects play a significant role in determining the reaction mechanism. In addition, the energy of PC species is lower than RC species, demonstrating that this transformation is a significantly exothermic process. (C) 2015 Elsevier B.V. All rights reserved.
语种英语
WOS记录号WOS:000356637200006
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146330
专题中国科学院大连化学物理研究所
作者单位1.Henan Normal Univ, Coll Phys & Elect Engn, Xinxiang 453007, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Dalian Univ Technol, Sch Environm Sci & Technol, Key Lab Ind Ecol & Environm Engn MOE, Dalian 116024, Peoples R China
推荐引用方式
GB/T 7714
Li, Chaozheng,Fu, Zhiqiang,Zhang, Xiaoqian,et al. Theoretical study of iron acyl complexes modeling the active site of [Fe]-hydrogenase: Solvation effects play a significant role[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2015,1064:45-50.
APA Li, Chaozheng,Fu, Zhiqiang,Zhang, Xiaoqian,Liu, Yufang,&Wang, Yong.(2015).Theoretical study of iron acyl complexes modeling the active site of [Fe]-hydrogenase: Solvation effects play a significant role.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1064,45-50.
MLA Li, Chaozheng,et al."Theoretical study of iron acyl complexes modeling the active site of [Fe]-hydrogenase: Solvation effects play a significant role".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1064(2015):45-50.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Li, Chaozheng]的文章
[Fu, Zhiqiang]的文章
[Zhang, Xiaoqian]的文章
百度学术
百度学术中相似的文章
[Li, Chaozheng]的文章
[Fu, Zhiqiang]的文章
[Zhang, Xiaoqian]的文章
必应学术
必应学术中相似的文章
[Li, Chaozheng]的文章
[Fu, Zhiqiang]的文章
[Zhang, Xiaoqian]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。