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Mechanisms for the decomposition reaction of ethylamine, CH3CH2NH2, were investigated using ab initio, DFT, and RRKM calculations. Optimized geometries of reactants, transition states, intermediates,… (More)
Despite the prominent importance of fluorinated isomers of toluene in environmental and industrial applications, robust data pertinent to their thermochemistry is rather scarce. Thermochemical… (More)
Abstract Di(N-protected-α-amino)diazo-β-diketones were prepared by the reaction of activated N-protected-α-amino acids (imidazolides) with α-diazoketones, derived from natural amino acids, in the… (More)
Schiff base diethyl 4,4-(pentane-2,4-diylidenebis(azanylylidene))benzoate (1) as a new ligand (L) was prepared by the reaction of acetylacetone with benzocaine in the ratio of 1 : 1. Two… (More)
Thermochemical and geometrical parameters of all chlorinated compounds of pyridine were calculated with the CBS-QB3 composite method. Standard entropies, standard Gibbs free energies of formation,… (More)
This contribution sets out to compute thermochemical and geometrical parameters of the complete series of chlorinated isomers of thiophene based on the accurate chemistry model of CBS-QB3. Herein, we… (More)