Investigation of the reaction mechanism between cyclohexyl isocyanide and dimethyl acetylenedicarboxylate in the presence of 2-mercaptobenzoxazole: a theoretical study

Zakarianezhad, Mohammad; Makiabadi, Batoul; Sotoodeh, Poureya; Zeydabadi, Elham

doi:10.1080/10426507.2021.1901701

Phosphorus, Sulfur, and Silicon and the Related Elements

2021

DOI: 10.1080/10426507.2021.1901701

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Investigation of the reaction mechanism between cyclohexyl isocyanide and dimethyl acetylenedicarboxylate in the presence of 2-mercaptobenzoxazole: a theoretical study

Mohammad Zakarianezhad

Batoul Makiabadi

Poureya Sotoodeh

et al.

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2023

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Theoretical study of the reaction mechanism between triphenylphosphine with dimethyl acetylenedicarboxylates in the presence of 2-mercapto thiazoline

Zakarianezhad,

Makiabadi,

Hosseini

et al. 2023

Turkish Comp Theo Chem (TC&TC)

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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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Theoretical study of the reaction mechanism between triphenylphosphine with dimethyl acetylenedicarboxylates in the presence of 2-mercapto thiazoline

Zakarianezhad,

Makiabadi,

Hosseini

et al. 2023

Turkish Comp Theo Chem (TC&TC)

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Investigation of the reaction mechanism between cyclohexyl isocyanide and dimethyl acetylenedicarboxylate in the presence of 2-mercaptobenzoxazole: a theoretical study

Cited by 1 publication

References 41 publications

Theoretical study of the reaction mechanism between triphenylphosphine with dimethyl acetylenedicarboxylates in the presence of 2-mercapto thiazoline

Theoretical study of the reaction mechanism between triphenylphosphine with dimethyl acetylenedicarboxylates in the presence of 2-mercapto thiazoline

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