DFT study of Molecular structure, and optical properties of charge transfer complexes derived from Tetrathiafulualene and Tetracyanoquinodimethane derivatives

During the past decades organic nonlinear optical (NLO) materials have been attracted much attention because NLOmaterials have potential applications in the field of optoelectronic [1]. Experimental measurements and theoreticalcalculations on molecular hyperpolarizability become one of the key factors in the NLO materials design. Theoreticaldetermination of hyperploarizability is quite useful both in understanding the relationship between the molecularstructure and nonlinear optical properties. Several organic derivatives are designed with large first hyperpolarizability(β). Among the interesting type of organic materials, charge transfer complexs (CTC) have recently been identified aspromising NLO materials. The present study is dedicated to perform a theoretical investigation using B3LYP/6-311G++ (d, p) level of theory, about the linear and nonlinear optical properties, represented as dipole moment (μ), α,and β of CTCs of, tetracyanoquinodimethane derivatives (TCNQ, 1) and tetrathiafulualene (TTF, 2). Our aim isdesigning new NLO materials that can be synthesized in future.