Anti Microbial Activity, Vibrational, Electronic and Topology Analysis of 3, 4, 5-Trimethoxybenzaldehyde

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.

Automated summary

The molecular structure and vibrational spectra of 3, 4, 5-Trimethoxybenzaldehyde (TMB) were analyzed using the density functional theory (DFT) approach. The DFT calculations showed good agreement with the experimental spectra. The study also investigated the intramolecular charge transfer, second-order perturbation theory, and various other properties of TMB. Additionally, the antibacterial activity of benzaldehyde derivatives against Escherichia coli and Candida Sp. was studied, along with spectral and quantum chemical calculations.