Theoretical investigation of oligomer structure and optoelectronic properties for [4-(methoxyphenyl)acetonitrile]n(n=1-5).
Experimental 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 of13C 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 Abstract Comparison of theoretical and experimental UV-visible absorption and photoluminescence spectra of oligomeric 4-(methoxyphenyl)acetonitrile.
Unité de Recherche (UR 11ES55), Matériaux Nouveaux et Dispositifs Electroniques Organiques, Faculté des Sciences, Université de Monastir, 5000, Monastir, Tunisie.
W
W
Taouali
Laboratoire de Chimie Théorique, Département de Chimie Moléculaire (DCM), Institut de Chimie Moléculaire de Grenoble (ICMG), Université Grenoble Alpes, F-38041, Grenoble, France. mark.casida@univ-grenoble-alpes.fr.
M E
ME
Casida
Unité de Recherche (UR 11ES55), Matériaux Nouveaux et Dispositifs Electroniques Organiques, Faculté des Sciences, Université de Monastir, 5000, Monastir, Tunisie.
M
M
Chemek
Laboratoire Interfaces et Matériaux Avancés, Faculté des Sciences, Université de Monastir, 5000, Monastir, Tunisie.
A
A
Haj Said
Unité de Recherche (UR 11ES55), Matériaux Nouveaux et Dispositifs Electroniques Organiques, Faculté des Sciences, Université de Monastir, 5000, Monastir, Tunisie.
K
K
Alimi
4-(methoxyphenyl)acetonitrile; DFT; Electronic structure; Optical properties; Organic electronic materials