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Abstract
The density functional theory (DFT) approach has become one of the most gainful means to scrutinize the molecular structure and vibrational spectra are finding well-known use in the applications related to biological systems. The experimental and theoretical on the molecular structure, electronic, and characteristics of 3, 4, 5-Trimethoxybenzaldehyde (TMB) are reported. The structure of the molecule was optimized and structural characteristics were determined by DFT using the wb97xd method with 6-311 G++ (d, p) basis sets. The vibrational assignments were made on the basis of potential energy distribution. A good consistency between the observed and calculated spectra was achieved. The intramolecular charge transfer and second-order perturbation theory of Fock Matrix in Natural bond orbital analysis by means NBO analysis. It shows the electronic stability of the compound arising from hyper conjugative interactions and charge delocalization of that molecule. Besides, the HOMO-LUMO, MEP, and Fukui were performed. In this review, the present benzaldehyde derivatives for skirmishing against bacteria strain Escherichia coli and fungi strain Candida Sp. Spectral and quantum chemical calculations are also discussed.
HIGHLIGHTS
The molecular structure of 3, 4, 5-Trimethoxybenzaldehyde was optimized based on the DFT technique with wb97xd/6-311++G (d, p) basis set.
3, 4, 5-Trimethoxybenzaldehyde was characterized based on FT-IR, FT-Raman, and UV-Vis spectral analysis.
Quantum chemical computations are performed to analyze the HOMO-LUMO, Fukui, and MESP property.
Molecular docking analysis shows the biological activity.
In vitro analysis of the antimicrobial activity of 3, 4, 5-Trimethoxybenzaldehyde was tested against bacterial strain Escherichia coli and fungi strain Candida Spices.
Acknowledgement
The Authors thank Dr. I. Hubert Joe, Associate Professor of the Department of Physics and Kerala University for granting us permission to do computational works in their Research Lab.
Disclosure statement
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.