Various Unique Coordination Patterns of Hg and DFT Calculations To Determine the Formation of a 3-D Supramoleculer Framework by Covalent and Noncovalent Interactions

Hong-Ping Zhou; Peng Wang; Ling-Xia Zheng; Wen-Qian Geng; Jian-Hui Yin; Xiao-Ping Gan; Guo-Yi Xu; Jie-Ying Wu; Yu-Peng Tian; Yu-He Kan; Xu-Tang Tao; Min-Hua Jiang

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Various Unique Coordination Patterns of Hg and DFT Calculations To Determine the Formation of a 3-D Supramoleculer Framework by Covalent and Noncovalent Interactions

【24h】

Various Unique Coordination Patterns of Hg and DFT Calculations To Determine the Formation of a 3-D Supramoleculer Framework by Covalent and Noncovalent Interactions

机译：汞和DFT计算的各种独特配位模式，用于通过共价和非共价相互作用确定3-D超分子框架的形成

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

By combining a large -conjugated bidentate ligand L: 3,6-ipyrazole-N-ethylcarbazole with HgI2, an extraordinary supramolecular coordination polymer, [Hg4L2I8], has been prepared. The crystal structures of the ligand and its coordination polymer were determined by X-ray crystallography, which shows three varied coordination modes especially the rare asymmetric quadruply bridged trinuclear moieties in [Hg4L2I8]. Density functional theory (DFT) calculations (ADF) performed on model dimers show the roles of covalent and noncovalent interactions in establishing the three-dimensional architecture.

机译：通过将大的共轭二齿配体L：3，6-吡唑-N-乙基咔唑与HgI2结合，制备了非常规的超分子配位聚合物[Hg4L2I8]。通过X射线晶体学测定了配体及其配位聚合物的晶体结构，其显示出三种不同的配位模式，尤其是[Hg4L2I8]中罕见的不对称四链桥联的三核部分。在模型二聚体上进行的密度泛函理论（DFT）计算（ADF）显示了共价和非共价相互作用在建立三维体系结构中的作用。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第11期|共7页
作者
Hong-Ping Zhou; Peng Wang; Ling-Xia Zheng; Wen-Qian Geng; Jian-Hui Yin; Xiao-Ping Gan; Guo-Yi Xu; Jie-Ying Wu; Yu-Peng Tian; Yu-He Kan; Xu-Tang Tao; Min-Hua Jiang;
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
关键词
Coordination; Calculations; Interactions;

机译：协调;计算;交互;

相似文献

外文文献
中文文献
专利

1. Various Unique Coordination Patterns of Hg and DFT Calculations To Determine the Formation of a 3-D Supramoleculer Framework by Covalent and Noncovalent Interactions [J] . Hong-Ping Zhou, Peng Wang, Ling-Xia Zheng, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第11期

机译：汞和DFT计算的各种独特配位模式，用于通过共价和非共价相互作用确定3-D超分子框架的形成
2. Molecular double chains and 3-D supramolecular frameworks with open channels assembled from 1D copper(II) maleate coordination polymers with chelating aromatic amine ligands by noncovalent interactions [J] . Liu P, Wang YY, Li DS, Inorganica Chimica Acta . 2005,第13期

机译：由一维马来酸铜（II）配位聚合物与螯合的芳香胺配体通过非共价相互作用组装而成的具有开放通道的分子双链和3-D超分子骨架
3. Combined DFT calculation, Hirshfeld surface analysis, and Energy framework study of non-covalent interactions in the crystal structure of (Z)-5-ethylidene-2-thiohydantoin determined by powder X-ray diffraction [J] . Delgado Gerzon E., Mora Asiloe J., Seijas Luis E., Journal of Molecular Structure . 2021,第1期

机译：通过粉末X射线衍射测定的（Z）-5-亚乙基-2-硫代胺晶体晶体结构中非共价相互作用的DFT计算，HIRSHFELD表面分析和能量框架研究
4. Analysis of the hyperfine interactions in the inorganic and coordination compounds by DFT calculations [C] . Kalinina, E.L., Yakimov, . 2001

机译：通过DFT计算分析无机和配位化合物中的超精细相互作用
5. QuantumMechanical Calculation of Noncovalent Interactions:A Large-Scale Evaluation of PMx DFT and SAPT Approaches [O] . Amanda Li, Hari S. Muddana, §, -1

机译：量子非共价相互作用的机械计算：PMxDFT和SAPT方法的大规模评估
6. Reactivity Indices related to DFT Theory, the Electron Localization Function (ELF) and Non-Covalent Interactions (NCI) Calculations in the Formation of the non-Halogenated Pyruvic Esters in Solution [O] . Souad Jorio, Mohammed Salah, Hassna Abou El Makarim, 2019

机译：与DFT理论相关的反应性指数，电子定位函数（ELF）和非共价相互作用（NCI）计算在溶液中非卤代丙酮酯的形成

Various Unique Coordination Patterns of Hg and DFT Calculations To Determine the Formation of a 3-D Supramoleculer Framework by Covalent and Noncovalent Interactions

摘要

著录项

相似文献

相关主题

期刊订阅