On January 31, 2011, Ramalingam, S.; Periandy, S.; Elanchezhian, B.; Mohan, S. published an article.Related Products of 452-75-5 The title of the article was FT-IR and FT-Raman spectra and vibrational investigation of 4-chloro-2-fluorotoluene using ab initio HF and DFT (B3LYP/B3PW91) calculations. And the article contained the following:
FT-IR (4000-100 cm-1) and FT-Raman (4000-100 cm-1) spectra of solid sample of 4-chloro-2-fluorotoluene (4Cl2FT) have been recorded using Bruker IFS 66 V spectrometer. Ab initio-HF (HF/6-311++G (d, p)) and DFT (B3LYP/6-311++G and B3PW91/6-311++G (d, p)) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, depolarization ratios, IR intensities, Raman activities. The vibrational frequencies are calculated and scaled values are compared with FT-IR and FT-Raman exptl. values. The isotropic HF and DFT analyses showed good agreement with exptl. observations. The differences between the observed and scaled wave number values of most of the fundamentals are very small in B3LYP than HF. Comparison of the simulated spectra provides important information about the ability of the computational method (B3LYP) to describe the vibrational modes. The influences of substitutions on the geometry of mol. and its normal modes of vibrations have also been discussed. The changes made by substitutions on the benzene are much responsible for the non-linearity of the mol. This is an attractive entity for the future studies of non-linear optics. The experimental process involved the reaction of 4-Chloro-2-fluorotoluene(cas: 452-75-5).Related Products of 452-75-5
The Article related to chlorofluorotoluene ir raman spectra hf dft, Physical Organic Chemistry: Absorption, Emission, Reflection, and Scattering Spectra (Ultraviolet and Visible, Infrared and Fourier Transform Infrared, Raman, Microwave, Photoelectron, Fluorescence, Phosphorescence, etc.) and other aspects.Related Products of 452-75-5
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics