A Computational Study on Structural, Electronic and Nonlinear Optical Properties of Furylpyridine Molecules

摘要

Furylpyridines are composite molecules having two subsystems as pyridine and furan molecules connected together by a single bond. The constituting subsystems pyridine and furan molecules can rotate along the single bond linking them together. Firstly, the equilibrium geometries of furylpyridines have been obtained through geometry optimization using density functional theory at the B3LYP/ 6-311++G(2d,p) level. The conformational analysis of six compounds have been studied as a function of inter-rings C-C dihedral angle varying between 0 and 180° with a step of 15° at the B3LYP/6-311++G(2d,p) level of theory. The study of linear and nonlinear optical properties of molecules are important for design and construction of new optical devices that might be useful in electronic communication and photonic treatments. Therefore, we have calculated releated physical quantities such as dipole moments, HOMO-LUMO energies, molecular static polarizabilities, polarizability anisotropy, and first hyperpolarizabilities at the optimized geometries.