Evidence map›Paper›PMID 38922351›Full record

ArticleJournal of molecular modeling2024

QTAIM analysis of the bonding in anionic group 6 carbonyl selenide clusters: [Se

Shatha Raheem Helal Alhimidi, Muhsen Abood Muhsen Al-Ibadi, Mohammed L Jabbar

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Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

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3 · Its place in the literature

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4 · The record

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5 · Who and what money

Authors and funding

3 authors.

Shatha Raheem Helal AlhimidiDepartment of Physiology and Medical Physics, College of Medicine, Al-Muthanna University, Samawah, Iraq.
Muhsen Abood Muhsen Al-IbadiDepartment of Chemistry, College of Science, University of Kufa, Najaf, Iraq. muhsen.alibadi@uokufa.edu.iq.
Mohammed L JabbarDepartment of Physics, College of Science, Thi-Qar University, Nasiriyah, Iraq.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

contextThis research aims to offer a deeper understanding of the bonding interactions between M-Se and M-CO and how these interactions change across the group 6 transition metal series: [Se

methodsThe B3P86 hybrid functional was used for computations in the Gaussian 09 software. The LanL2DZ basis set was employed for Cr, Mo, and W, while the 6-31G (d, p) basis set was used for C, O, and Se atoms. We performed QTAIM analysis using the AIM2000 and Multiwfn packages, incorporating B3P86/WTBS for Cr, Mo, and W atoms. The 6-311++G(3df,3pd) basis set was used for C, O, and Se atoms. Additionally, we utilized the ELF and SF.

Indexed as

Electron localization function (ELF)Group 6 carbonyl selenide clustersM-M and M-L interactionsOrganometallic complexesQTAIM analysesSource function (SF)Topological analysis

Identifiers

PMID38922351

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.