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Computational illustration of reactions of Cr(CO)3(η6-Naphthalene) complex with C2X2 molecules (X = H, F, Cl)

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Title: Computational illustration of reactions of Cr(CO)3(η6-Naphthalene) complex with C2X2 molecules (X = H, F, Cl)
Authors: Seyed Mahdi Mirtaheri, Reza Ghiasi, Mohsen Zeeb, Hossein Anaraki-Ardakani
Source: Results in Chemistry, Vol 13, Iss , Pp 101988- (2025)
Publisher Information: Elsevier, 2025.
Publication Year: 2025
Collection: LCC:Chemistry
Subject Terms: Cr(CO)3(η6-Naphthalene) complex, Diels-Alder reaction, Substituent effect, Rate constant, Isotopic effect, Chemistry, QD1-999
Description: In the current investigation, analysis of two possible reactions of Cr(CO)3(η6-Naphthalene) complex with C2X2 molecules (X = H, F, Cl) was reported at the M06-2X/6-311G (d,p) level of theory. The considered reactions were [2 + 4] Diels–Alder cycloaddition reactions of naphthalene ring of complex with C2X2 molecules and substitution of carbonyl ligand with C2X2 molecule. Energetic aspects of these reactions were explored. Molecular orbital analyses of the reactants and products were exemplified. Variations of the CC bond distance in reactants, transition states and products were specified. Computed thermodynamics and kinetic parameters of these reactions were stated. Replacing effect of hydrogens atoms of C2H2 molecule with deuterium on the rate constant of DA reaction was described.
Document Type: article
File Description: electronic resource
Language: English
ISSN: 2211-7156
Relation: http://www.sciencedirect.com/science/article/pii/S2211715624006842; https://doaj.org/toc/2211-7156
DOI: 10.1016/j.rechem.2024.101988
Access URL: https://doaj.org/article/a6e74ca537c44b5ca6c5214260c0fcd4
Accession Number: edsdoj.6e74ca537c44b5ca6c5214260c0fcd4
Database: Directory of Open Access Journals
Description
Abstract:In the current investigation, analysis of two possible reactions of Cr(CO)3(η6-Naphthalene) complex with C2X2 molecules (X = H, F, Cl) was reported at the M06-2X/6-311G (d,p) level of theory. The considered reactions were [2 + 4] Diels–Alder cycloaddition reactions of naphthalene ring of complex with C2X2 molecules and substitution of carbonyl ligand with C2X2 molecule. Energetic aspects of these reactions were explored. Molecular orbital analyses of the reactants and products were exemplified. Variations of the CC bond distance in reactants, transition states and products were specified. Computed thermodynamics and kinetic parameters of these reactions were stated. Replacing effect of hydrogens atoms of C2H2 molecule with deuterium on the rate constant of DA reaction was described.
ISSN:22117156
DOI:10.1016/j.rechem.2024.101988