Département de chimie moléculaire

Exptl. measurement on oligomeric 4-(methoxyphenyl)acetonitrile (OMPA) synthesized via an electrochem. method indicated that the av. 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 chem. structure of the mol. Nevertheless a possible structure was proposed on the basis of 13C NMR and the spin d. hypothesis for radical polymn. 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 IR, UV-visible (UV-vis), and photoluminescence (PL) spectra of 5-MPA which are found to agree reasonably well with the exptl. measured spectra of OMPA. Electronic structure information regarding the highest-occupied MO (HOMO) and the lowest-unoccupied MO (LUMO) energies, ionization potentials and electron affinities, as well as optical properties (UV-vis, PL) is also provided. [on SciFinder(R)]