Conformational Analysis, Dipole Moment and Polarizability of 3-(2-chlorophenyl)thiophene

Details Conformational Analysis, Dipole Moment and Polarizability of 3-(2-chlorophenyl)thiophene Conformational Analysis, Dipole Moment and Polarizability of 3-(2-chlorophenyl)thiophene

Apr 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007aipc..899..571u&link_type=abstract

SIXTH INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION. AIP Conference Proceedings, Volume 899, pp. 571-571 (2007).

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General Molecular Conformation And Symmetry, Stereochemistry, Electric And Magnetic Moments, Polarizability, And Magnetic Susceptibility, Molecular Dynamics And Other Numerical Methods

Scientific paper

Conformational analysis, dipole moment, HOMO-LUMO energy difference (ΔE) and polarizability of 3-(2-chlorophenyl)thiophene are studied using HF/6-31++G** and B3LYP/6-31++G** level of theory. All calculations were carried out using Gaussian 03 program packages. The ground state geometries of molecule have been fully optimized both models without constrains. The calculated HF/6-31++G** and B3LYP/6-31++G** torsional angle for the synguache structure are, respectively, 61.9° and 53.9° with the corresponding values for anti-guache form being 122.8° and 134.9°. The Conformational analysis was carried out by changing the torsional angle (φ), dihedral angle between phenyl and thiophene rings) by 10° step between 0 (syn-planar) and 180° (anti-planar). For each conformation, φ was held fixed while the remaining variables were fully optimized. The HOMO-LUMO energy difference and polarizability values of the molecule as a function of the torsion angle were calculated using B3LYP/6-31++G** level of theory.

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