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CA1-63
Spectroscopic and theoretical studies of the structural, vibrational
and optical properties of hybrid material
S. Elleuch and Y. Abid
Laboratoire de Physique Appliqué, Faculté des Sciences de Sfax, Université de Sfax,
BP 1171, 3000 Sfax, Tunisia.
E-mail: [email protected]
During the last decades, a large family of materials with a number of
fascinating optical properties has been attracting much attention. More
recently, further studies have been focused on the synthesis and
characterization of hybrid materials showing very interesting optical
properties for potential applications in novel optoelectronic devices
and thin-film field-effect transistors. In such materials, hydrogen
bonds occurring between the protonated amine groups and halogen
atoms play a key role for the stability and cohesion of the crystals. The
effective interplay between optical properties and H-bonding
interactions on such molecular assemblies is currently appreciated as
an important concept and method in the construction of new molecular
materials and fine tuning of their physical properties. Furthermore,
recent investigations on H-bonded complexes and salts have
demonstrated that the molecular recognition ability and high
polarizability of H bonds can modulate their electronic structures and
physical properties.
In this work, we report on spectroscopic and theoretical studies on the
optical properties of a new H-bonded complex based on pXylylenediamine. The crystal structure has been characterized by
single crystal X-ray analysis. Raman and Infrared spectroscopy have
examined the vibrational properties. Moreover, the optical properties
of the grown crystal were investigated using UV-Vis absorption
measurements. Theoretical calculations were performed using density
functional theory (DFT) with the B3LYP/LanL2DZ level of theory for
studying the molecular structure and vibrational spectra of the
materials. Good consistency is found between the calculated results
and the experimental structure, IR, and Raman spectra. The electronic
spectra of the clusters models were calculated by Time-Dependent
Density Functional Theory (TD-DFT), which qualitatively reproduces
the experimental transitions in the absorption spectrum of the title
compound.
Matériaux 2015