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103234

QTAIM View of Os–Os Bonding in Triosmium Cluster [Os3(CO)9(µ-ɳ2-C7H3(2-CH3)NS)(µ-CH2)CH3]

Article

Last updated: 01 Jan 2025

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Subjects

-

Tags

Physical chemistry

Abstract

The topological features of the triosmium cluster [Os3(CO)9(µ-ɳ2-C7H3(2-CH3)NS)(µ-CH2)CH3], containing carbonyl and 2-methylbenzothiazol ide ligands, has been examined using density functional theory (DFT) and QTAIM-based "Quantum Theory Atoms in Molecules". The topological parameters of the electron density in the cluster have been calculated. The QTAIM analysis of the topological features demonstrated that the core part Os3C1 in the cluster is significantly absence a bond critical point and its bond path between Os1-Os3. Whereas, the analysis Os1-Os2 and Os2-Os3 interactions revealed the occurrence of bond paths and bond critical points between these atoms. A multicenter 4c–5e interaction for the Os3C1 core has been proposed. The topological parameters calculation show that the interactions in the bridging 2-methylbenzothiazolide Ligand are a typical for shared shell with the existence of some double-bond character.

DOI

10.21608/ejchem.2020.26737.2546

Keywords

DFT calculations, QTAIM, Metal–metal bonds, Organometallic complexes, Topological analysis

Authors

First Name

Muhsen

Last Name

Al-ibadi

MiddleName

Abood Muhsen

Affiliation

Department of Chemistry, college of science, University of Kufa, Iraq

Email

muhsen.alibadi@uokufa.edu.iq

City

Iraq

Orcid

0000-0001-8639-4888

First Name

Nadia

Last Name

Al-kirbasee

MiddleName

Ezzat

Affiliation

Department of Chemistry, College of Education for Women, University of Kufa, Iraq

Email

nadiyai.alkurbasy@uokufa.edu.iq

City

-

Orcid

0000-0003-4808-7830

First Name

Shatha

Last Name

Alhimidi

MiddleName

Raheem Helal

Affiliation

Department of Basic Medical Science, College of Dentistry, Al-Muthanna University, Iraq

Email

shatharaheem16@gmail.com

City

-

Orcid

-

First Name

Baker

Last Name

Joda

MiddleName

A

Affiliation

Department of Chemistry, College of Science, University of Kerbala, Iraq

Email

phdchemistry2008@googlemail.com

City

-

Orcid

-

First Name

manal

Last Name

Mohammed

MiddleName

Abed

Affiliation

Department of Basic Science, College of Dentistry, University of Kerbala, Iraq

Email

manalabd22@gmail.com

City

-

Orcid

0000-0002-5428-5908

Volume

63

Article Issue

12

Related Issue

18901

Issue Date

2020-12-01

Receive Date

2020-03-28

Publish Date

2020-12-01

Page Start

4,883

Page End

4,888

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 63_Issue 12_Pages 4883-4888.pdf

PDF . 1.6MB

Link

https://ejchem.journals.ekb.eg/article_103234.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=103234

Order

20

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

QTAIM View of Os–Os Bonding in Triosmium Cluster [Os3(CO)9(µ-ɳ2-C7H3(2-CH3)NS)(µ-CH2)CH3]

Details

Type

Article

Created At

22 Jan 2023