中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Theoretical study of iron acyl complexes modeling the active site of [Fe]-hydrogenase: Solvation effects play a significant role
作者: 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
发表日期: 2015-07-15
DOI: 10.1016/j.comptc.2015.04.014
卷: 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
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.
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
语种: 英语
WOS记录号: WOS:000356637200006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146330
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


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

Recommended Citation:
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.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Li, Chaozheng]'s Articles
 [Fu, Zhiqiang]'s Articles
 [Zhang, Xiaoqian]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Li, Chaozheng]‘s Articles
 [Fu, Zhiqiang]‘s Articles
 [Zhang, Xiaoqian]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace