Theoretical study of optoelectronic properties of the molecule 2-cyano-3-[4-(diphenylamino)phenyl] acrylic acid

摘要

2-Cyano-3-[4-(diphenylamino)phenyl]acrylic acid is one of the most important dyes used in DSSC. In this work, the RHF and DFT (B3LYP and WB97XD) methods along with the 6-31+G** have been used to study the structural, optoelectronic and thermodynamic properties of the 2-cyano-3-[4-(diphenylamino)phenyl]acrylic acid. The dipole moment (mu), polarizability (alpha(0)), anisotropy of polarizability (Delta alpha), hyperpolarizability (beta(0)), HOMO and LOMO energy, energy gap (E-gap), dielectric constant (epsilon), electric susceptibility (chi), refractive index (eta) and thermodynamic properties of this molecule have been calculated using the same levels of theory. The entropy and enthalpy have also been calculated. In order to understand the vibrational analysis of our system, the IR and RAMAN frequencies were calculated and described. The dipole moment average polarizability and first-order molecular hyperpolarizability of the studied molecule indicate that the compound is a good candidate as nonlinear optical materials.