Charge density analysis of ferulic acid: Robustness of a trifurcated C-H???O hydrogen bond

Thomas S.P.; Pavan M.S.; Guru Row T.N.

首页> 外文期刊>Crystal growth & design >Charge density analysis of ferulic acid: Robustness of a trifurcated C-H???O hydrogen bond

【24h】

Charge density analysis of ferulic acid: Robustness of a trifurcated C-H???O hydrogen bond

机译：阿魏酸的电荷密度分析：三叉C-H ??? O氢键的稳健性

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

The toplogical features of a sporadic trifurcated C-H???O interaction region, where an oxygen atom acts as an acceptor of three weak hydrogen bonds, has been investigated by experimental and theoretical charge density analysis of ferulic acid. The interaction energy of the asymmetric molecular dimer formed by the trifurcated C-H???O motif, based on the multipolar model, is shown to be greater than the corresponding asymmetric O-H???O dimer in this crystal structure. Further, the hydrogen bond energies associated with these interaction motifs have been estimated from the local kinetic and potential energy densities at the bond critical points. The trends suggest that the interaction energy of the trifurcated C-H???O region is comparable to that of a single O-H???O hydrogen bond.

机译：通过对阿魏酸的实验和理论电荷密度分析，研究了零星的三叉C-H 2 O相互作用区域的拓扑学特征，其中氧原子充当三个弱氢键的受体。在该晶体结构中，基于多极模型，由三叉C-H-O-O基序形成的不对称分子二聚体的相互作用能显示为大于相应的不对称O-H-O-O二聚体。此外，已经从键的临界点处的局部动能和势能密度估计了与这些相互作用基序相关的氢键能。趋势表明，三叉的C-H 2 O区的相互作用能与单个O-H 2 O氢键的相互作用能相当。

著录项

来源
《Crystal growth & design》 |2012年第12期|共9页
作者
Thomas S.P.; Pavan M.S.; Guru Row T.N.;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类晶体学;
关键词

相似文献

外文文献
中文文献
专利

1. Charge density analysis of ferulic acid: Robustness of a trifurcated C-H???O hydrogen bond [J] . Thomas S.P., Pavan M.S., Guru Row T.N. Crystal growth & design . 2012,第12期

机译：阿魏酸的电荷密度分析：三叉C-H ??? O氢键的稳健性
2. Experimental charge density and neutron structural study of cis-HMn(CO)(4)PPh3: Comprehensive analysis of chemical bonding and evidence for a C-H center dot center dot center dot H-Mn hydrogen bond [Review] [J] . Abramov YA., Klooster WT., Bullock RM., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 1998,第24期

机译：顺式-HMn（CO）（4）PPh3的实验电荷密度和中子结构研究：化学键的综合分析和C-H中心点中心点中心点H-Mn氢键的证据[综述]
3. Experimental charge density and neutron structural study of cis-HMn(CO)(4)PPh3: Comprehensive analysis of chemical bonding and evidence for a C-H center dot center dot center dot H-Mn hydrogen bond [Review] [J] . Abramov YA., Klooster WT., Bullock RM., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 1998,第24期

机译：顺式-HMn（CO）（4）PPh3的实验电荷密度和中子结构研究：化学键的综合分析和C-H中心点中心点中心点H-Mn氢键的证据[综述]
4. Nature And Potency Interactions Of The Hydrogen Bond Through The NBO Analysis For Charge Transfer Complex Between 2-Amino-4-hydroxy-6-methylpyrimidine And 2,3-Pyrazinedicarboxylic Acid [C] . Mohd Faizan, Ziya Afroz, Mohammad Jane Alam, International Conference on Condensed Matter and Applied Physics . 2017

机译：氢键通过NBO分析对2-氨基-4-羟基-6-甲基嘧啶和2,3-吡嗪二羧酸的电荷转移复合物的NBO分析的性质和效力相互作用
5. Copper-Mediated Oxidative Decarboxylative Coupling Reactions: Trifluoromethylation of Heteroarene C-H bonds with Trifluoroacetic Acid as the CF3 Source and C-H Arylation of Benzoxazoles with Benzoic Acids [D] . Ju, Lin 2015

机译：铜介导的氧化脱羧偶联反应：以三氟乙酸为CF3源的杂芳烃C-H键的三氟甲基化和苯并恶唑与苯甲酸的C-H芳基化
6. Topological properties of hydrogen bonds and covalent bonds from charge densities obtained by the maximum entropy method (MEM) [O] . Jeanette Netzel, Sander van Smaalen -1

机译：通过最大熵方法（MEM）从电荷密度获得氢键和共价键的拓扑特性
7. Exploring the Lower Limit in Hydrogen Bonds: Analysis of Weak C-HLO and C-Hp Interactions in Substituted Coumarins from Charge Density Analysis [O] . -1

机译：探索氢键下的下限：从充电密度分析中分析替代C-HLO和C-HP相互作用的分析

相关主题

Charge density analysis of ferulic acid: Robustness of a trifurcated C-H???O hydrogen bond

摘要

著录项

相似文献

相关主题

期刊订阅