شانزدهمین کنفرانس شیمی فیزیک ایران , 2013-10-29

Title : ( DFT study of the molecular structures, electronic properties and vibrational spectra of mercury(II) halidecomplexescontaining carboxamide ligand )

Authors: Alireza Salimi , Maryam Rahmani ,

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Abstract

Coordination compounds have been subject of intense research activity in many laboratories in recent years because these materials show potential applications in the different areas of chemistry [1,2]. The key to designing molecular building blocks is understanding the structural properties of organic ligands as coordinated moieties to metal centers. On the other hand, the organic ligands, which carry non-covalent interactions moieties, provided a non-covalent directional tool for connecting neighboring coordination compounds into an extended supramolecular network. In this regard, the understanding and control of these forces in the context of crystal packing, is a prerequisite for the progress of crystal engineering [3,4].

Keywords

, DFT calculation; Mercury(II) halidecomplexes, Non-covalent interactions, NBO analysis
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@inproceedings{paperid:1039497,
author = {Salimi, Alireza and Rahmani, Maryam},
title = {DFT study of the molecular structures, electronic properties and vibrational spectra of mercury(II) halidecomplexescontaining carboxamide ligand},
booktitle = {شانزدهمین کنفرانس شیمی فیزیک ایران},
year = {2013},
location = {بابلسر, IRAN},
keywords = {DFT calculation; Mercury(II) halidecomplexes; Non-covalent interactions; NBO analysis},
}

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%0 Conference Proceedings
%T DFT study of the molecular structures, electronic properties and vibrational spectra of mercury(II) halidecomplexescontaining carboxamide ligand
%A Salimi, Alireza
%A Rahmani, Maryam
%J شانزدهمین کنفرانس شیمی فیزیک ایران
%D 2013

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