Open AccessMolecular Structure and Quantum Chemical Calculations of 2, 4-difluoroanisole
Author(s) -
S. Jeyavijayan,
Palani Murugan,
M. S. Revathy,
K. Gurushankar,
K. Viswanathan
Publication year - 2020
Publication title -
international journal of recent technology and engineering
Language(s) - English
Resource type - Journals
ISSN - 2277-3878
DOI - 10.35940/ijrte.d1045.1284s419
Subject(s) - natural bond orbital , homo/lumo , quantum chemical , ab initio , raman spectroscopy , computational chemistry , chemical shift , molecular orbital , chemical bond , fragment molecular orbital , molecular geometry , chemistry , molecular vibration , molecule , materials science , density functional theory , physics , organic chemistry , quantum mechanics
FTIR / FT-Raman spectra in the regions 4000-400 cm-1 /3500-50 cm-1 are utilized for studying the molecular vibrations of 2,4-difluoroanisole (DFA). The optimized molecular structure and vibrational analysis of the DFA were estimated with the experimental as well as quantum chemical studies from ab initio and DFT calculations. The chemical shifts of 1H and 13C NMR were calculated. In addition, the thermodynamic and important electronic properties like HOMO-LUMO, NPA charge analyses have been examined. With the aid of NBO (Natural Bond Orbital) analysis, inter and intra molecular interactions are also illustrated.