Open AccessSpectroscopic Examination using Density Functional Theory Calculations on 3-chloro-5-methoxyphenol
Author(s) -
Palani Murugan,
S. Jeyavijayan,
M. S. Revathy,
K. Gurushankar
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.d1041.1284s419
Subject(s) - natural bond orbital , density functional theory , mulliken population analysis , delocalized electron , computational chemistry , chemistry , molecular orbital , raman spectroscopy , molecular vibration , molecular physics , charge (physics) , charge density , chemical physics , molecule , physics , quantum mechanics , organic chemistry
The complete vibrational assignment of 3-chloro-5-methoxyphenol (CMOP) has been identified by the observed IR and Raman spectral data and vibrational frequencies were calculated by density functional theory method. The ability of the computational method for describing the vibrational modes can be understood by comparing experimental and theoretical spectra. Besides, frontier molecular orbital, Mulliken’s charge analyses and molecular electrostatic potential (MEP) surfaces have been computed. The natural bond orbital (NBO) analysis has been studied to analyze the charge delocalization and molecular hyperconjugative interactions