W. Taouali, M. E. Casida, M. Chemek
Feb 2, 2017
Citations
0
Influential Citations
4
Citations
Journal
Journal of Molecular Modeling
Abstract
AbstractExperimental measurement on oligomeric 4-(methoxyphenyl)acetonitrile (OMPA) synthesized via an electrochemical method indicated that the average chain length for OMPA was around 5 units (5-MPA) [J Mol Struct 1031:186 (2013)], but did not provide enough information to completely characterize the chemical structure of the molecule. Nevertheless a possible structure was proposed on the basis of 13C NMR and the spin density hypothesis for radical polymerization. A more complete validation of the resultant structure is needed to show the extent to which the structure is consistent with a variety of measured properties. This is done here for the infrared (IR), ultraviolet–visible (UV–vis), and photoluminescence (PL) spectra of 5-MPA which are found to agree reasonably well with the experimentally measured spectra of OMPA. Electronic structure information regarding the highest-occupied molecular orbital (HOMO) and the lowest-unoccupied molecular orbital (LUMO) energies, ionization potentials and electron affinities, as well as optical properties (UV–vis, PL) is also provided. Graphical AbstractComparison of theoretical and experimental UV-visible absorption and photoluminescence spectra of oligomeric 4-(methoxyphenyl)acetonitrile