Abstract
In this research, the mechanism of the reaction between triphenylphosphine R1 and dimethyl acetylenedicarboxylate R2 was investigated in the presence of NH-acid, such as 2-mercapto thiazoline R3 based on the quantum mechanical calculations. Theoretical studies performed for evaluation of the potential energy surfaces of all structures participated in the reaction mechanism. All structures were optimized at the B3LYP/6-311++g(d,p) levels. The first step of the reaction was recognized as a rate-determining step in the reaction mechanism. To check the effect of solvent on the potential energy surfaces, condensed phase calculations in acetone were carried out with the polarizable continuum model (CPCM). Finally, the natural bond orbital (NBO) method was applied for a better understanding of molecular interaction.
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