Conformational stabilities, rotational barriers,
and vibrational spectra of 2-pyrrolecarboxaldehyde
and 3-pyrrolecarboxaldehyde calculated
using density functional theory
- Received: January, 2, 2018
- Revised: April, 12, 2018
- Accepted for publication: May, 8, 2018
- DOI 10.26902/JSC_id39178
- Views: 635
1 Department of Chemical and Process Engineering Technology, Jubail Industrial College, Jubail Industrial City, Saudi Arabia
2 Department of General Studies, Jubail Industrial College, Jubail Industrial City, Saudi Arabia
3 Department of Chemistry, Faculty of Science, University of Khartoum, Khartoum, Sudan
Conformational stabilities, molecular structures, and vibrational frequencies of 2 and 3-pyrrolecarboxaldehyde are investigated using the density functional theory at the B3LYP/6-311++G** level of theory. From the computations, cis-2-pyrrolecarboxaldehyde is 3.57 kcal/mol thermodynamically more preferable than trans-2-pyrrolecarboxaldehde, and trans-3-pyrrolecarboxaldehyde is found to be more preferable than their cis conformer with an energy
difference of 0.30 kcal/mol.
The computed geometrical parameters are in agreement with the available experimental
data. The effect of solvents on the conformational stability of both 2-
and 3-pyrrolecarboxaldehydes in nine different solvents are investigated using
the polarizable continuum model. The
highest occupied and lowest unoccupied molecular orbitals, infrared vibrational
wavenumbers and intensities, and molecular electrostatic potentials are
reported. Reliable vibrational assignments are proposed based on the potential
energy distribution using the VEDA4 program. The simulated vibrational IR
spectra are plotted and compared with the available experimental FT-IR
spectrum.
Keywords: potential energy surface, vibrational spectra, solvent effect, geometric parameter and frontier molecular orbital
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