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- W4375825270 abstract "Density functional theory (DFT) and the Møller-Plesset expansion (MP2) calculations were benchmarked to characterize the structure of novel derivatives of carbene hydroxymethylene. In this regard, eleven numbers of primary aldehydes including formaldehyde, acetaldehyde, formyl chloride, 2-chloroacetaldehyde, formyl fluoride, 2-fluoroacetaldehyde, formic acid, propionaldehyde, glyoxal, methyl formate, and formyl bromide (1H-11Br) were scrutinized, at the B3LYP/6-311++G(3d,3p) level of theory. Thereafter, the process of keto-enol tautomerism via a [1,2]-H-shift of 1H-11Br was monitored to reach their corresponding enol forms (1P-11P). For all species (except for one structure), the TS involves a triangle structure of C-O-H and yields cis or trans isomers of a singlet ground-state (S) carbene that contrasts the multiplicity of ordinary carbenes. The bond dissociation energy (BDE) calculations were carried out for the homolytic cleavage of C−H bonds of 1H-11Br. The AIM, as a promising analysis that definitely reveals the nature of the bond, was conducted to characterize the eigenvalues at the bond critical points (BCPs). In addition, the relation between the Hammett equation and thermodynamic parameters was obtained. Our investigation suggests new stable S derivatives of carbene hydroxymethylene that can be isolated." @default.
- W4375825270 created "2023-05-09" @default.
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- W4375825270 date "2023-01-01" @default.
- W4375825270 modified "2023-09-25" @default.
- W4375825270 title "Novel Carbene Hydroxymethylene Derivatives: Gibbs free energy, NBO, AIM, and Hammett approaches via DFT and MP2 methods" @default.
- W4375825270 doi "https://doi.org/10.26902/jsc_id112766" @default.
- W4375825270 hasPublicationYear "2023" @default.
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