QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]

The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8] is reported. Bonding features in this cluster has been analyzed based on QTAIM ("Quantum Theory of Atoms in...

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Autores principales:	Nadia Ezzat Al-kirbasee, Shatha Raheem Helal Alhimidi, Muhsen Abood Muhsen Al-Ibadi
Formato:	article
Lenguaje:	AR EN
Publicado:	College of Science for Women, University of Baghdad 2021
Materias:	Keywords:- DFT calculations, QTAIM, Metal–metal bonds, Organometallic complexes, Topological analysis. Science Q
Acceso en línea:	https://doaj.org/article/ce4bb5e43aae476ab2b5fda74cf7dd9e
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spelling	oai:doaj.org-article:ce4bb5e43aae476ab2b5fda74cf7dd9e2021-12-04T16:12:54ZQTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]10.21123/bsj.2021.18.4.12792078-86652411-7986https://doaj.org/article/ce4bb5e43aae476ab2b5fda74cf7dd9e2021-12-01T00:00:00Zhttps://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/4947https://doaj.org/toc/2078-8665https://doaj.org/toc/2411-7986 The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8] is reported. Bonding features in this cluster has been analyzed based on QTAIM ("Quantum Theory of Atoms in Molecules") in this work. The topological indices derived from electron density of relevant interactions in triosmium compound have been studied. The major interesting point of the AIM analyses is that the core of part (Os3H3) reveals the absence of any critical points and bond paths connecting any pairs of Os metal atoms. However, bond critical points with their bond paths occurring between all Os-H interactions were observed. For the bridged core part (Os3H3), a 6c–6e multicenter interaction is proposed. The topological parameters computed for the bridging 2-methylbenzothiazolide ligand interactions indicate that all of these interactions are typical related to the covalent bonds with a contribution of some double-bond character. Nadia Ezzat Al-kirbaseeShatha Raheem Helal AlhimidiMuhsen Abood Muhsen Al-IbadiCollege of Science for Women, University of BaghdadarticleKeywords:- DFT calculations, QTAIM, Metal–metal bonds, Organometallic complexes, Topological analysis.ScienceQARENBaghdad Science Journal, Vol 18, Iss 4 (2021)
institution	DOAJ
collection	DOAJ
language	AR EN
topic	Keywords:- DFT calculations, QTAIM, Metal–metal bonds, Organometallic complexes, Topological analysis. Science Q
spellingShingle	Keywords:- DFT calculations, QTAIM, Metal–metal bonds, Organometallic complexes, Topological analysis. Science Q Nadia Ezzat Al-kirbasee Shatha Raheem Helal Alhimidi Muhsen Abood Muhsen Al-Ibadi QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]
description	The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8] is reported. Bonding features in this cluster has been analyzed based on QTAIM ("Quantum Theory of Atoms in Molecules") in this work. The topological indices derived from electron density of relevant interactions in triosmium compound have been studied. The major interesting point of the AIM analyses is that the core of part (Os3H3) reveals the absence of any critical points and bond paths connecting any pairs of Os metal atoms. However, bond critical points with their bond paths occurring between all Os-H interactions were observed. For the bridged core part (Os3H3), a 6c–6e multicenter interaction is proposed. The topological parameters computed for the bridging 2-methylbenzothiazolide ligand interactions indicate that all of these interactions are typical related to the covalent bonds with a contribution of some double-bond character.
format	article
author	Nadia Ezzat Al-kirbasee Shatha Raheem Helal Alhimidi Muhsen Abood Muhsen Al-Ibadi
author_facet	Nadia Ezzat Al-kirbasee Shatha Raheem Helal Alhimidi Muhsen Abood Muhsen Al-Ibadi
author_sort	Nadia Ezzat Al-kirbasee
title	QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]
title_short	QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]
title_full	QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]
title_fullStr	QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]
title_full_unstemmed	QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]
title_sort	qtaim study of the bonding in triosmium trihydride cluster [os3(µ-h)3(µ3-ɳ2-cc7h3(2-ch3)ns)(co)8]
publisher	College of Science for Women, University of Baghdad
publishDate	2021
url	https://doaj.org/article/ce4bb5e43aae476ab2b5fda74cf7dd9e
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QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]

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