Revised vibrational band assignments for the experimental IR and Raman spectra of 2,3,4-trifluorobenzonitrile based on ab initio, DFT and normal coordinate calculations

Quantum chemical calculations and interpretation of electronic transitions and spectroscopic characteristics belonging to 1-(3-Mesityl-3-methylcyclobutyl)-2-(naphthalene-1-yloxy)ethanone

“…Prior to the discussion, it is pertinent to mention here that the regular hexagonal symmetries of phenyl rings slightly distort due to the different charge distributions on the carbon atoms. Thus, the distributions stemming from the substitution positions in the phenyl rings result in the change of the bond lengths and bond angles [49,50]. Another reason of the irregular hexagonal symmetry is, furthermore, due to the presence of not only the electron engagements in the lengths but also conjugative effects in the molecule studied in this work, confirming the strong intra-molecular charge transfers (ICT) in the structure [51][52][53].…”

Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by density functional method

“…Krishnakumar et al [8] studied the 2-amino-5chlorobenzonitrile by DFT theory as well as FT-IR and FT-Raman techniques and also they studied 4-amino benzonitrile by using NCA [8] based on scaled Quantum Mechanical Programme package. Recently Hiremath et al [9] studied the revised vibrational band assignments for 2,3,4-trifluoro benzonitrile based on DFT and normal coordinate calculations.…”