Open AccessVibrational Spectroscopic Analysis of 10H-Dibenzo[b,e][2,4]oxazine and Investigate their Structural Reactivity by DFT Computations and Molecular Docking Analysis
Author(s) -
M. Latha Beatrice,
S. Mary Delphine,
M. Amalanathan,
H. Marshan Robert
Publication year - 2020
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2020.22718
Subject(s) - natural bond orbital , chemistry , intramolecular force , computational chemistry , molecule , chemical shift , basis set , density functional theory , homo/lumo , docking (animal) , molecular vibration , molecular orbital , crystallography , stereochemistry , organic chemistry , medicine , nursing
The molecular structure and vibrational spectra of 10H-dibenzo[b,e][2,4]oxazine was calculated withthe help of B3LYP density functional theory (DFT) using 6-311G (d,p) basis set. The FT-IR andFT-Raman spectra of title compound were interpreted by comparing the experimental results with thetheoretical B3LYP/6-311G (d,p) calculations. The experimental observed vibrational frequencies arecompared 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 1Hand 13C NMR chemical movements of the particle have been determined by the gauge independentatomic orbital (GIAO) strategy and contrasted with the experimental outcome. The deciphered HOMOand LUMO energies showed the chemical stability of the molecules. Fukui capacity and natural chargeinvestigation on atomic charges of the title molecule have been discussed. Docking reads were performedfor title molecule utilizing the molecular docking programming with fungicidal dynamic PDB’s.