Molecular Structure, Vibrational Spectral Studies and Nlo Properties of 5-Bromo-2, 4-Dimethoxy-Benzaldehyde by Dft
Journal Title: International Journal of Engineering and Science Invention - Year 2018, Vol 7, Issue 12
Abstract
Benzaldehydes and its derivatives are the simplest in aromatic aldehydes and have wide range of use in different industries, they also exhibits different biological activities. Due to this reason there exist a vast field of study of substituted benzaldehydes. In the present study 5-bromo-2,4-dimethoxy benzaldehyde is taken for study. The spectral studies were performed for FTIR, IR (KBr and Nuzol) and Raman. Quantum mechanical calculations of geometries, energies, vibrational wave numbers and thermodynamic constants have been performed with Gaussian 09W program package using the Becke-3Lee-Yang-Parr (B3LYP) functional supplemented with the standard 6-31G (DP). The optimised geometrical parameters obtained by computational method used shows good agreement with the experimental data. The thermodynamic properties as heat capacity, entropy, enthalpy and Gibb’s free energy of the titled compounds at different temperatures were also calculated along with dipole moment, polarisability and hyperpolarisability.
Authors and Affiliations
B. S. Yadav, Vibha Sharma, Sachin Kumar
Keywords
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