Journal of Theoretical & Computational Science
Open Access

Abstract

Vibrational Analysis and NLO Impact of Coordinate Covalent Bond on Bis (Thiourea) Cadmium Bromide: A Comparative Computational Study

Durga R, Sundararajan RS, Ramachandraraja C, Ramalingam S and Anand S

In the present research work, the thorough experimental and theoretical investigation is made on the crystal compound; Bis (thiourea) Cadmium Bromide (BTCB) by recording FT-IR, FT-Raman and UV Visible spectra. The computational calculations are carried out by HF, CAM-B3LYP, DFT (B3LYP and B3PW91) and LSDA methods with 3-21 G (d, p) basis sets and the corresponding results were tabulated. The compound belongs to orthorhombic crystal class with space group of Pn21a and point group of symmetry C2v. The NLO properties have been studied by calculating average Polarizability and diagonal hyperpolarizability. The physical and chemical properties of the coordination complex due to the Vander Waals link are found to be enriched. The thermodynamical parameters of TGA and DSC are compared with calculated values obtained from NIST thermodynamical program. The variation of specific heat capacity, entropy and enthalpy with respect to different temperature are displayed in the graph and are discussed.