Vibrational Spectroscopic Analysis of 10H-Dibenzo[b,e][2,4]oxazine and Investigate their Structural Reactivity by DFT Computations and Molecular Docking Analysis

M. Latha Beatrice1,2, S. Mary Delphine2, M. Amalanathan3,* and H. Marshan Robert4

1Research Scholar, Reg No. 12600, Manonmaniam Sundaranar University, Abishekapatti, Tirunelveli-627 012, India

2Department of Physics & Research Centre, Holy Cross College, Nagercoil-629002, India

3Department of Physics & Research Centre, Nanjil Catholic College of Arts and Science Kaliyakkavilai-629153, India

4Research Scholar, Reg No. 17233282131011, Department of Physics &Research Centre,Women’s Christian College, Nagercoil-629001, India

*Corresponding author: E-mail: nathan.amalphysics@gmail.com

Abstract

The molecular structure and vibrational spectra of 10H-dibenzo[b,e][2,4]oxazine was calculated with the help of B3LYP density functional theory (DFT) using 6-311G (d,p) basis set. The FT-IR and FT-Raman spectra of title compound were interpreted by comparing the experimental results with the theoretical B3LYP/6-311G (d,p) calculations. The experimental observed vibrational frequencies are compared with the calculated vibrational frequencies and they are in good agreement with each other. Natural bond orbital (NBO) analysis interprets the intramolecular contacts of title molecule. The 1H and 13C NMR chemical movements of the particle have been determined by the gauge independent atomic orbital (GIAO) strategy and contrasted with the experimental outcome. The deciphered HOMO and LUMO energies showed the chemical stability of the molecules. Fukui capacity and natural charge investigation on atomic charges of the title molecule have been discussed. Docking reads were performed for title molecule utilizing the molecular docking programming with fungicidal dynamic PDB’s.

Keywords

Oxazine, DFT, Vibrational analysis, NMR, Molecular docking.

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