检索结果-南通市图书馆

Heterolytic and homolytic C-D bond dissociation energies of NADH models in acetonitrile and primary isotopic effects on hydride versus hydrogen atom transfer reactions

引用

Science China Chemistry 2012年第10期55卷 2054-2056页

作者： CAO ChaoTun TAN Yue ZHU Xiao-Qing State Key Laboratory of Elemento-Organic Chemistry Department of ChemistryNankai UniversityTianjin 300071China

Heterolytic and homolytic C D bond dissociation energies of three NADH models: BNAH-4,4-d 2 , HEH-4,4-d 2 and AcrD 2 in acetonitrile were first estimated by using an efficient method. The results showed that the heterolytic C D bond dissociation energies are 65.2, 70.2, and 81.9 kcal/mol and the homolytic C D bond dissociation energies are 72.66, 70.69, and 74.95 kcal/mol for BNAH-4,4-d 2 , HEH-4,4-d 2 , and AcrD 2 , respectively. According to the bond dissociation energy differences of isotope isomers, an interesting conclusion can be made that the primary kinetic isotope effects are dependent not only on the zero-point energy difference of the isotope isomers, but also on the types of C D bond dissociations, and the C D bond homolytic dissociations should have much larger primary kinetic isotope effects (26.9 28.8) than the corresponding C D bond heterolytic dissociations (3.9-5.4).

关键词： bond dissociation energies primary isotopic effects nicotinamide-adenine dinucleotide coenzyme models

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Heterolytic and homolytic C-D bond dissociation energies of NADH models in acetonitrile and primary isotopic effects on hydride versus hydrogen atom transfer reactions

引用

中国科学:化学 2012年第10期42卷 1491-1492页

作者： ChaoTun CAO Yue TAN Xiao-Qing ZHU State Key Laboratory of Elemento-Organic Chemistry Department of Chemistry Nankai University Tianjin 300071 China

Heterolytic and homolytic C-D bond dissociation energies of three NADH models:BNAH-4,4-d2,HEH-4,4-d2 and AcrD2 in acetonitrile were first estimated by using an efficient *** results showed that the heterolytic C-D bond dissociation energies are 65.2,70.2,and 81.9 kcal/mol and the homolytic C-D bond dissociation energies are 72.66,70.69,and 74.95 kcal/mol for BNAH-4,4-d2,HEH-4,4-d2,and AcrD2,*** to the bond dissociation energy differences of isotope isomers,an interesting conclusion can be made that the primary kinetic isotope effects are dependent not only on the zero-point energy difference of the isotope isomers,but also on the types of C-D bond dissociations,and the C-D bond homolytic dissociations should have much larger primary kinetic isotope effects(26.9-28.8) than the corresponding C-D bond heterolytic dissociations(3.9-5.4).

关键词： bond dissociation energies primary isotopic effects nicotinamide-adenine dinucleotide coenzyme models

来源：

同方期刊数据库评论

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

Density Functional Theory Study of Marine Polybrominated Diphenyl Ethers in Anaerobic Degradation

引用

Journal of Ocean University of China 2023年第5期22卷 1353-1360页

作者： XU Xiang MAN Miaomiao SUN Qinxing LIU Qingzhi WU Kechen YANG Dengfeng College of Chemistry and Pharmaceutical Sciences Qingdao Agricultural UniversityQingdao 266109China Fujian Key Laboratory of Functional Marine Sensing Materials Minjiang UniversityFuzhou 350108China

Polybrominated diphenyl ethers(PBDEs)are a kind of serious pollutants in the *** is considered as an economical and safe way for PBDEs removal and reductive debromination dominates the initial pathway of anaerobic *** the basis of experimental study,Octa-BDE 197,Hepta-BDE 183,Hexa-BDE 153,Penta-BDE 99 and Tetra-BDE 47 were selected as the initial degradation objects,and their debromination degradation were studied using density functional *** structures were optimized by Gaussian 09 ***,the molecular orbitals and charge distribution were *** C-Br bond dissociation energies at different positions including ortho,meta and para bromine atoms were calculated and the sequence of debromination was *** is a close relationship between molecular structure,charge,molecular orbital and C-Br *** PBDEs exhibited similar debromination pathways with preferential removal of meta and para bromines.

关键词： polybrominated diphenyl ethers reductive debromination anaerobic degradation density functional theory bond dissociation energies

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：