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

Content Provider	Semantic Scholar
Author	Umar, Yunusa Tijani, Jimoh Abdalla, Sahar
Copyright Year	2016
Abstract	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.
Starting Page	1545
Ending Page	1553
Page Count	9
File Format	PDF HTM / HTML
DOI	10.1134/S0022476616080084
Volume Number	57
Alternate Webpage(s)	http://sibran.ru/upload/iblock/7a9/7a9f5695db8714cd78f2948ed34c6542.pdf
Alternate Webpage(s)	https://doi.org/10.1134/S0022476616080084
Journal	Journal of Structural Chemistry
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article