Computational illustration of reactions of Cr(CO)3(η6-Naphthalene) complex with C2X2 molecules (X = H, F, Cl)
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 wit...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-01-01
|
| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715624006842 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832583109952929792 |
|---|---|
| author | Seyed Mahdi Mirtaheri Reza Ghiasi Mohsen Zeeb Hossein Anaraki-Ardakani |
| author_facet | Seyed Mahdi Mirtaheri Reza Ghiasi Mohsen Zeeb Hossein Anaraki-Ardakani |
| author_sort | Seyed Mahdi Mirtaheri |
| collection | DOAJ |
| 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. |
| format | Article |
| id | doaj-art-a6e74ca537c44b5ca6c5214260c0fcd4 |
| institution | Kabale University |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-a6e74ca537c44b5ca6c5214260c0fcd42025-01-29T05:00:49ZengElsevierResults in Chemistry2211-71562025-01-0113101988Computational illustration of reactions of Cr(CO)3(η6-Naphthalene) complex with C2X2 molecules (X = H, F, Cl)Seyed Mahdi Mirtaheri0Reza Ghiasi1Mohsen Zeeb2Hossein Anaraki-Ardakani3Department of Chemistry, South Tehran Branch, Islamic Azad University, Tehran, IranDepartment of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran; Corresponding author.Department of Chemistry, South Tehran Branch, Islamic Azad University, Tehran, IranDepartment of Chemistry, Karaj Branch, Islamic Azad University, Karaj, IranIn 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.http://www.sciencedirect.com/science/article/pii/S2211715624006842Cr(CO)3(η6-Naphthalene) complexDiels-Alder reactionSubstituent effectRate constantIsotopic effect |
| spellingShingle | Seyed Mahdi Mirtaheri Reza Ghiasi Mohsen Zeeb Hossein Anaraki-Ardakani Computational illustration of reactions of Cr(CO)3(η6-Naphthalene) complex with C2X2 molecules (X = H, F, Cl) Results in Chemistry Cr(CO)3(η6-Naphthalene) complex Diels-Alder reaction Substituent effect Rate constant Isotopic effect |
| title | Computational illustration of reactions of Cr(CO)3(η6-Naphthalene) complex with C2X2 molecules (X = H, F, Cl) |
| title_full | Computational illustration of reactions of Cr(CO)3(η6-Naphthalene) complex with C2X2 molecules (X = H, F, Cl) |
| title_fullStr | Computational illustration of reactions of Cr(CO)3(η6-Naphthalene) complex with C2X2 molecules (X = H, F, Cl) |
| title_full_unstemmed | Computational illustration of reactions of Cr(CO)3(η6-Naphthalene) complex with C2X2 molecules (X = H, F, Cl) |
| title_short | Computational illustration of reactions of Cr(CO)3(η6-Naphthalene) complex with C2X2 molecules (X = H, F, Cl) |
| title_sort | computational illustration of reactions of cr co 3 η6 naphthalene complex with c2x2 molecules x h f cl |
| topic | Cr(CO)3(η6-Naphthalene) complex Diels-Alder reaction Substituent effect Rate constant Isotopic effect |
| url | http://www.sciencedirect.com/science/article/pii/S2211715624006842 |
| work_keys_str_mv | AT seyedmahdimirtaheri computationalillustrationofreactionsofcrco3ē6naphthalenecomplexwithc2x2moleculesxhfcl AT rezaghiasi computationalillustrationofreactionsofcrco3ē6naphthalenecomplexwithc2x2moleculesxhfcl AT mohsenzeeb computationalillustrationofreactionsofcrco3ē6naphthalenecomplexwithc2x2moleculesxhfcl AT hosseinanarakiardakani computationalillustrationofreactionsofcrco3ē6naphthalenecomplexwithc2x2moleculesxhfcl |