DFT study of Molecular structure, and optical properties of charge transfer complexes derived from Tetrathiafulualene and Tetracyanoquinodimethane derivatives
الموضوعات : International Journal of Heterocyclic Chemistry
1 - Department of Chemistry, Ardabil Branch, Islamic Azad University, Ardabil, Iran
الکلمات المفتاحية: Hyperpolarizability, tetrathiafulualene (TTF), tetracyanoquinodimethane (TCNQ), polarizability, charge transfer complex, and DFT,
ملخص المقالة :
During the past decades organic nonlinear optical (NLO) materials have been attracted much attention because NLO materials have potential applications in the field of optoelectroni. Experimental measurements and theoretical calculations on molecular hyper polarizability become one of the key factors in the NLO materials design. Theoretical determination of hyper ploarizability is quite useful both in understanding the relationship between the molecular structure and nonlinear optical properties. Several organic derivatives are designed with large first hyper polarizability (β). Among the interesting type of organic materials, charge transfer complexs (CTC) have recently been identified as promising 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, tetracyano quinodimethane derivatives (TCNQ, 1) and tetrathiafulualene (TTF, 2). Our aim is designing new NLO materials that can be synthesized in future.
