Abstract
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.
Highlights
Aldehydes are inexpensive and readily available compounds that are used in the reactions of decarbonylative couplings by rhodium, cobalt, or ruthenium [1,2,3]
E covalent regions are seen between bonds in 3a molecule, indicated by red color with high electron density, electron density Laplacian and electron location function (ELF) values, and the electron depletion regions between valence shell and inner shell are shown by the blue circles around the carbon
The calculations are done at the M05-2X level. e reaction between styrene derivatives with isobutyraldehyde in the presence of PhI(OAc)2 and Co(OAc)2 was investigated by theoretical methods
Summary
Aldehydes are inexpensive and readily available compounds that are used in the reactions of decarbonylative couplings by rhodium, cobalt, or ruthenium [1,2,3]. Erefore, alkylative esterification of alkenes is an interesting and useful conversion that is challenging at the same time. In the esterification reaction of alkenes, an alkyl group and an ester group are attached to the C C bond simultaneously. In this regard, the carbonylation of aldehydes by metal has been considered for decades [9,10,11]. Quantum theory of atoms in molecule (QTAIM) analysis [20], the localized orbital locator (LOL) [21], and electron location function (ELF) [22] were calculated on the M05-2X to explain properties which can be used to connect the changes in charge of atoms in the molecules. Alkyl radicals of aldehyde derivatives are highly active and attack the styrene conjugate that produces the radical compound
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