Theoretical Study of the Chemical Properties and the Reaction Pathway of Decarbonylative Alkylative Esterification of Styrenes with Aliphatic Aldehydes
Using inexpensive and available aliphatic aldehydes as an alkyl source is a useful and cost-effective way to extend the chain of benzyl esters; this decarbonylative alkylative esterification of styrene derivatives has been used for organic synthesis and medical chemistry. A cocatalyzed decarbonylati...
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| Format: | Article |
| Language: | English |
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Wiley
2022-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2022/4842630 |
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| author | Meysam Madahi Dadkhoda Ghazanfari Sayed Ali Ahmadi |
| author_facet | Meysam Madahi Dadkhoda Ghazanfari Sayed Ali Ahmadi |
| author_sort | Meysam Madahi |
| collection | DOAJ |
| description | Using inexpensive and available aliphatic aldehydes as an alkyl source is a useful and cost-effective way to extend the chain of benzyl esters; this decarbonylative alkylative esterification of styrene derivatives has been used for organic synthesis and medical chemistry. A cocatalyzed decarbonylative alkylative esterification of styrene derivatives with aliphatic aldehydes and iodobenzenediacetate to provide chain elongated benzoates was investigated by the density functional theory, and quantum theory of atoms in molecules analysis has been used. The chemical properties and the reaction pathway between styrene and aldehyde derivatives in the presence of PhI(OAc)2 and Co(OAc)2 have been studied. Chemical properties of styrene and aldehyde derivatives for detecting the stability of products were studied using HOMO and LUMO, potential electronic chemical, global hardness, and global electrophilicity power. The molecular electron potential results show that the styrene and its derivatives are electron donors and aldehyde derivatives are electron acceptors. The localized orbital locator, electron location function analysis, and quantum theory of atoms in the molecule have been used to study the active sites for interactions between reactants. The decarbonylative alkylative esterification was restricted exclusively to cobalt catalysts. The step of ligand exchange was the rate-determining step for this reaction. |
| format | Article |
| id | doaj-art-f46bb3e3acef4e08ae1a4ff1b6c9f319 |
| institution | Kabale University |
| issn | 2090-9071 |
| language | English |
| publishDate | 2022-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-f46bb3e3acef4e08ae1a4ff1b6c9f3192025-02-03T01:11:55ZengWileyJournal of Chemistry2090-90712022-01-01202210.1155/2022/4842630Theoretical Study of the Chemical Properties and the Reaction Pathway of Decarbonylative Alkylative Esterification of Styrenes with Aliphatic AldehydesMeysam Madahi0Dadkhoda Ghazanfari1Sayed Ali Ahmadi2Department of ChemistryDepartment of ChemistryDepartment of ChemistryUsing inexpensive and available aliphatic aldehydes as an alkyl source is a useful and cost-effective way to extend the chain of benzyl esters; this decarbonylative alkylative esterification of styrene derivatives has been used for organic synthesis and medical chemistry. A cocatalyzed decarbonylative alkylative esterification of styrene derivatives with aliphatic aldehydes and iodobenzenediacetate to provide chain elongated benzoates was investigated by the density functional theory, and quantum theory of atoms in molecules analysis has been used. The chemical properties and the reaction pathway between styrene and aldehyde derivatives in the presence of PhI(OAc)2 and Co(OAc)2 have been studied. Chemical properties of styrene and aldehyde derivatives for detecting the stability of products were studied using HOMO and LUMO, potential electronic chemical, global hardness, and global electrophilicity power. The molecular electron potential results show that the styrene and its derivatives are electron donors and aldehyde derivatives are electron acceptors. The localized orbital locator, electron location function analysis, and quantum theory of atoms in the molecule have been used to study the active sites for interactions between reactants. The decarbonylative alkylative esterification was restricted exclusively to cobalt catalysts. The step of ligand exchange was the rate-determining step for this reaction.http://dx.doi.org/10.1155/2022/4842630 |
| spellingShingle | Meysam Madahi Dadkhoda Ghazanfari Sayed Ali Ahmadi Theoretical Study of the Chemical Properties and the Reaction Pathway of Decarbonylative Alkylative Esterification of Styrenes with Aliphatic Aldehydes Journal of Chemistry |
| title | Theoretical Study of the Chemical Properties and the Reaction Pathway of Decarbonylative Alkylative Esterification of Styrenes with Aliphatic Aldehydes |
| title_full | Theoretical Study of the Chemical Properties and the Reaction Pathway of Decarbonylative Alkylative Esterification of Styrenes with Aliphatic Aldehydes |
| title_fullStr | Theoretical Study of the Chemical Properties and the Reaction Pathway of Decarbonylative Alkylative Esterification of Styrenes with Aliphatic Aldehydes |
| title_full_unstemmed | Theoretical Study of the Chemical Properties and the Reaction Pathway of Decarbonylative Alkylative Esterification of Styrenes with Aliphatic Aldehydes |
| title_short | Theoretical Study of the Chemical Properties and the Reaction Pathway of Decarbonylative Alkylative Esterification of Styrenes with Aliphatic Aldehydes |
| title_sort | theoretical study of the chemical properties and the reaction pathway of decarbonylative alkylative esterification of styrenes with aliphatic aldehydes |
| url | http://dx.doi.org/10.1155/2022/4842630 |
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