Abstract
The molecular geometry optimization, vibrational frequencies, the molecular static polarizability (α), first–order static hyperpolarizability (β), second–order static hyperpolarizability (γ) and frontier molecular orbital (FMO) energies of silver (I) complex with picolinamide, [Ag(C6H6N2O)2](NO3).H2O, were investigated using density functional theory (DFT) HSEh1PBE and B3LYP methods with LANL2DZ basis set. The molecular hardness (η) and electronegativity (χ) parameters were also obtained by using FMO energies. The NLO parameters of the complex were compared with those of para-Nitroaniline (pNA) and urea which are typical NLO materials. Obtained data showed that there is an agreement between the predicted and experimental data.
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