Electron density topological analysis the intermolecular weak interaction between GeH_4 and X(X=He, Ne, Ar and Kr)

机译：电子密度拓扑分析geh_4和x之间的分子间弱相互作用（x = he，ne，Ar和Kr）

获取原文

页面导航

摘要
著录项
相似文献
相关主题

摘要

The intermolecular weak interaction between GeH_4 and X(X=He, Ne, Ar, Kr) has been studied at MP2/aug-cc-pvtz level. Electron density topological properties of the studied systems have been calculated to investigate the critical points of H···X weak bonds. The molecules electrostatic potential (MESP) image is one of the tools for conformational analysis, and the related data suggests the view of the non-electrostatic weak interaction in nature of the GeH_4 X(X=Ar, Kr) systems. To help possible experimental identification of the intermolecular weak interactions described in this work, the frequencies analysis and NMR properties were also calculated at MP2/aug-cc-pvtz level.

机译：在MP2 / AUG-CC-PVTZ水平研究了GEH_4和X（X = HE，NE，AR，KR）之间的分子间弱相互作用。已经计算了研究系统的电子密度拓扑特性，以研究H··X弱键的关键点。分子静电电位（MES）图像是用于构象分析的工具之一，并且相关数据表明GEH_4 X（X = AR，KR）系统的性质本质上的非静电弱相互作用。为了帮助在该工作中描述的分子间弱相互作用的可能实验鉴定，还在MP2 / AUG-CC-PVTZ水平下计算频率分析和NMR性能。

著录项

来源
《International Conference on Mechatronics and Materials Engineering》|2013年||共5页
会议地点
作者
LIU YanZhi; LIU Yan; TANG HuiAn; YUAN Kun;
展开▼
作者单位

展开▼
会议组织
原文格式 PDF
正文语种
中图分类 TB3-53;
关键词
Electron density; Topological analysis; Molecules electrostatic potential; Intermolecular weak interaction;

机译：电子密度;拓扑分析;分子静电势;分子间弱相互作用;

相似文献

外文文献
中文文献
专利

1. Photoluminescence of C—doped SiO2 Films after High Energy Ar and Kr Ion Irradiations [J] . WangZhiguang, XieErqin, 等近代物理研究所和兰州重离子加速器实验室年报：英文版 . 2000,第001期
2. Experimental and theoretical electron-density study of three isoindole derivatives: Topological and Hirshfeld surface analysis of weak intermolecular interactions [J] . Ch?cińska L., Grabowsky S., Maecka M., Acta Crystallographica, Section B. Structural Science . 2011,第6期

机译：三种异吲哚衍生物的实验和理论电子密度研究：弱分子间相互作用的拓扑和Hirshfeld表面分析
3. Experimental and theoretical electron-density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions [J] . Lilianna Ch?cińska Simon Grabowsky Magdalena Ma?ecka Agnieszka J. Rybarczyk-Pirek Andrzej Jó?wiak Carsten Paulmann Peter Luger Acta Crystallographica Section B . 2011,第6期

机译：三种异吲哚衍生物的实验和理论电子密度研究：弱分子间相互作用的拓扑和Hirshfeld表面分析
4. Intermolecular interaction potentials for the Ar-C2H2, Kr-C2H2, and Xe-C2H2 weakly bound complexes: Information from molecular beam scattering, pressure broadening coefficients, and rovibrational spectroscopy [J] . Cappelletti D, Bartolomei M, Carmona-Novillo E, The Journal of Chemical Physics . 2007,第6期

机译：Ar-C2H2，Kr-C2H2和Xe-C2H2弱键合配合物的分子间相互作用势：来自分子束散射，压力展宽系数和振动光谱的信息
5. Electron density topological analysis the intermolecular weak interaction between GeH_4 and X(X=He, Ne, Ar and Kr) [C] . LIU YanZhi, LIU Yan, TANG HuiAn, International Conference on Mechatronics and Materials Engineering . 2013

机译：电子密度拓扑分析geh_4和x之间的分子间弱相互作用（x = he，ne，Ar和Kr）
6. Determination of noncovalent intermolecular interaction energy from electron densities. [D] . Ma, Yuguang. 2004

机译：从电子密度确定非共价分子间相互作用能。
7. Direct air capture of CO2 – topological analysis of the experimental electron density (QTAIM) of the highly insoluble carbonate salt of a 26-pyridine-bis(iminoguanidine) (PyBIGH2)(CO3)(H2O)4 [O] . Christopher G. Gianopoulos, Zhijie Chua, Vladimir V. Zhurov, 2019

机译：直接空气捕获CO2 –对26-吡啶-双（亚氨基胍）（PyBIGH2）（CO3）（H2O）4的高度不溶碳酸盐的实验电子密度（QTAIM）进行拓扑分析
8. Experimental and theoretical electron density study of three isoindole derivatives: topological and Hirshfeld surface analysis of weak intermolecular interactions [O] . Checinska, L., Grabowsky, S., Malecka, M., 2011

机译：三种异吲哚衍生物的实验和理论电子密度研究：弱分子间相互作用的拓扑和Hirshfeld表面分析

Electron density topological analysis the intermolecular weak interaction between GeH_4 and X(X=He, Ne, Ar and Kr)

摘要

著录项

相似文献

相关主题

期刊订阅