Contribution of the effective factors on the conformational properties of the halogenated derivatives of Vinyl azide and Vinyl isocyanate

International Journal of Bio-Inorganic Hybrid Nanomaterials

دوره 10، شماره 3، مهر 2021، صفحه 165-171   

نوع مقاله: Research Paper

چکیده

In this research, the contributions of effective factors on the structural and conformational properties of the halogenated derivatives of Vinyl azides and Vinyl isocyanates, Formyl azides, and Formyl isocyanates have been investigated using the methods of initial quantum mechanics computations. For this purpose, the quantum method of LC-ωPBE/ with 6-311+G** basis set has been used on the conformational behavior of halogenated derivatives of Vinyl azides and Vinyl isocyanates including Fluoro vinyl azide (compound 1), Chloro vinyl azide (compound 2), Bromo vinyl azide (compound 3), Fluoro vinyl isocyanate (compound 4), Chloro vinyl isocyanate (compound 5), and Bromo vinyl isocyanate (compound 6). Also, quantum computations methods were studied on the Formyl azide (compound 7) and Formyl isocyanate (compound 8). The following parameters were examined in this study: compounds stability, enthalpy, entropy, Gibbs free energy, calculated energy between cis and trans-forms, structural parameters and conformational behavior of compounds. Obtained results indicated that trans-form is the more stable form between cis and trans-forms of compounds 1 to 6 and also, the cis-forms are more stable between two compounds, 7 and 8. The stability of cis or trans-forms of compounds 1 to 8 was analyzed using the evaluation of factors and effects mentioned above.

کلیدواژه‌ها

Electrostatic interaction؛ Halogenated derivatives؛ Initial method