DFT calculations on structural, spectroscopic and non-linear optical parameters of Diiodobis(2-aminopyridine)Cadmium(II)

Abstract

The principles of nonlinear optics are of great importance as they are frequently used in many laser and electro-optical device designs and in areas such as ultra-short pulse transmission in fiber optics. In this respect, Diiodobis(2-aminopyridine)Cadmium(II) (DIAC) synthesized and characterized [1] was examined by using the HSEh1PBE and ?B97XD levels of density functional theory (DFT) with LanL2DZ basis set. The structural parameters (bond lengths and angles, and dihedral angles), 1H NMR chemical shifts, vibrational wavenumbers, isotropic and anisotropic polarizability (? and ??), first- and second-order hyperpolarizability (? and ?) parameters of the complex (DIAC) were calculated at HSEh1PBE/LanL2DZ and ?B97XD/LanL2DZ levels. Furthermore, the absorption wavelengths and oscillator strengths for DIAC in the gas phase were performed at the TD-HSEh1PBE/ LanL2DZ and TD-?B97XD/ LanL2DZ levels. Consequently, a detailed comparison of the theoretical and experimental structural, spectroscopic and electronic parameters of the DIAC complex was presented and a good agreement between these parameters was observed.