Quantum chemical calculations of energies, geometries and vibrational wavenumbers of 2,4-difluorophenol (2,4-DFP) were carried out by using ab initio HF and density functional theory (DFT/B3LYP) methods with 6-311G(d,p) as basis set. The optimized geometrical parameters obtained by HF and DFT calculations are in good agreement with related molecules. The best level of theory in order to reproduce the experimental wavenumbers is the B3LYP method with the 6-311G(d,p) basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of 2,4-DFP is also reported. The entropy of the title compound was also performed at HF/6-311G(d,p) and B3LYP/6-311G(d,p) levels of theory. The isotropic chemical shift computed by 1 H, 13 C NMR analyses also shows good agreement with experimental observations. The theoretical spectrograms for FT-IR and FT-Raman spectra of the title molecule have been constructed.
Quantum mechanical calculations of energies, geometries and vibrational wave numbers of 7-amino-4-trifluoromethyl coumarin (7A4TFMC) were carried out using Hartree-Fock (HF) and density functional theory (DFT) using hybrid functional BLYP and B3LYP with 6-31G(d,p) as basis set. The optimized geometrical parameters obtained by HF and DFT calculations are in good agreement with the experimental X-ray data. The best method to reproduce the experimental wave numbers is B3LYP method with the 6-31G(d,p) basis set. The difference between the observed and scaled wave number values of most of the fundamentals is very small. A detailed interpretation of the infrared spectra of 7A4TFMC was also reported. The entropy of the title compound was also performed at HF using the hybrid functional BLYP and B3LYP with 6-31 G(d,p) as basis set levels of theory. Natural bond orbital (NBO) analysis of the title molecule is also carried out. The theoretical spectrogram for FTIR spectra of the title molecule has been constructed.
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