Charge transfer interaction and nonlinear optical properties of barium chloride and thiourea complexes: a vibrational spectroscopic study

Abstract

The nonlinear optical (NLO) semiorganic crystals barium thiourea chloride (BTC), barium bis-(thiourea) chloride (BTBC) and barium tetrakis-(thiourea) chloride (BTTC) were grown by the slow evaporation technique. FT-Raman and IR spectra of the crystallized NLO materials were recorded and analyzed.

The equilibrium geometry, bonding features and harmonic vibrational wavenumbers were investigated with the help of B3LYP density functional theory (DFT) method.

Keywords

• density functional theory (DFT)
• natural bond orbital (NBO)
• charge transfer
• FT-Raman
• FT-IR