Dipole moments of conjugated donor-acceptor substituted systems: calculations vs. experiments.

ABSTRACT: We find that quantum mechanical calculations using B3LYP/aug-cc-pVTZ model chemistry involving anharmonic correction on simple conjugated organic compounds without rotating moieties provide the dipole moment values and molecular geometries with high accuracy. In the presence of one or two conjugated electron donating or accepting substituents capable of hindered rotation, the calculated dipole moments reproduce the experimental results equally well only in the cases when the experiments were done at the temperatures at which rotation of substituents remains hindered. In order to reproduce the experimental dipole moments determined at higher temperatures, a model assuming free (unhindered) rotation should be applied. In these cases, the contribution of each rotamer is equal and using anharm

SUBMITTER: Lokshin V 

PROVIDER: S-EPMC8693400 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature