Abstract:
The molecular geometry optimization, vibrational frequencies and gauge including atomic orbital (GIAO) H-1 and C-13 chemical shift values of thiazolylazopyrimidine chromophores have been investigated by using density functional theories (DFT/B3LYP, PBE1PBE and BHand-HLYP) and Hartree-Fock (HF) methods with 6-31++G(d,p) basis set. The computed IR and NMR spectra are used to determine the types of the experimental bands observed. Also, the vibrational frequencies are supported on the basis of the potential energy distribution (PED) analysis calculated by using PBE1PBE method. The UV-vis spectrum has been obtained by TD-DFT and TD-HF methods. Total static dipole moment (mu), the mean polarizability (<alpha >), the anisotropy of the polarizability (Delta alpha), the mean first-order hyperpolarizability (<beta >), highest occupied molecular orbital (HOMO), and lowest occupied molecular orbital (LUMO) energies of thiazolylazopyrimidine chromophores also have been investigated with quantum chemical calculations. Obtained nonlinear optical (NLO) parameters are compared with experimental ones. Additionally, the molecular hardness (eta) and electronegativity (chi) parameters have been obtained by using the frontier molecular orbital energies. Obtained data from thiazolylazopyrimidine chromophores are important for associating the experimental and theoretical spectra with molecular structure and their properties.
