Analysis of Thermodynamic Functions, Non-Linear Optical Properties and UV-Vis Spectra of 2-Chloro-3-Hydroxy-4-Methoxybenzaldehyde by Quantum Chemical Calculations (Hartree-Fock and Time Dependent Density Functional Theory)

Author(s): Dr. Rajesh Kumar

Abstract:

This work presents the analysis of compound 2-Chloro-3-Hydroxy-4-Methoxybenzaldehyde (abbreviated as 2,3,4-CHMB). The HF and DFT/B3LYP methods were used to optimize the molecular geometry in the ground state and calculate thermodynamic functions, non-linear optical properties and UV-vis spectra of the title molecule using 6-31+G(d,p) and 6-311++G(d,p) as basis sets, respectively. The thermodynamic functions of the title molecule were computed at different temperatures. Using the same basis sets, the HF and TD-DFT methods were also used to calculate the investigated molecules' electric dipole moment, polarizability, and first hyperpolarizability values. In the 200–450 nm range, the UV spectra were experimentally recorded in different solutions (acetone, diethyl ether, and CCl4 as solvents). The theoretical scaled values are compared with experimental values. The measured experimental results were found to be in good agreement with the theoretical results.

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