Density functional theory studies of conformational stabilities and rotational barriers of 2- and 3-thiophenecarboxaldehydes


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The molecular structures, conformational stabilities, and infrared vibrational wavenumbers of 2-thiophenecarboxaldehyde and 3-thiophenecarboxaldehyde are computed using Becke-3–Lee–Yang–Parr (B3LYP) with the 6-311++G** basis set. From the computations, cis-2-thiophenecarboxaldehyde is found to be more stable than the transfer conformer with an energy difference of 1.22 kcal/mol, while trans-3-thiophenecarboxaldehyde is found to be more stable than the cis conformer by 0.89 kcal/mol. The computed dipole moments, structural parameters, relative stabilities of the conformers and infrared vibrational wavenumbers of the two molecules coherently support the experimental data in the literature. The normal vibrational wavenumbers are characterized in terms of the potential energy distribution using the VEDA4 program. The effect of solvents on the conformational stability of the molecules in nine different solvents is investigated using the polarizable continuum model.

Sobre autores

Y. Umar

Department of Chemical and Process Engineering Technology

Autor responsável pela correspondência
Email: umar_y@jic.edu.sa
Arábia Saudita, Jubail Industrial City

J. Tijani

Department of General Studies

Email: umar_y@jic.edu.sa
Arábia Saudita, Jubail Industrial City

S. Abdalla

Department of Chemistry, Faculty of Science

Email: umar_y@jic.edu.sa
Sudão, Khartoum

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