nitrogen-dioxide and chlorin

nitrogen-dioxide has been researched along with chlorin* in 1 studies

Other Studies

1 other study(ies) available for nitrogen-dioxide and chlorin

Article	Year
FTIR, FT-Raman spectra and ab initio DFT vibrational analysis of 2,4-dichloro-6-nitrophenol. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2006, Volume: 65, Issue:5 The FTIR and FT-Raman spectra of 2,4-dichloro-6-nitrophenol (2,4-DC6NP) has been recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of (2,4-DC6NP) were obtained by the ab initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) and 6-311+G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms. Topics: Carbon; Hydrogen; Models, Molecular; Molecular Conformation; Nitrogen Dioxide; Nitrophenols; Oxygen; Porphyrins; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman; Vibration	2006

Article

Year

FTIR, FT-Raman spectra and ab initio DFT vibrational analysis of 2,4-dichloro-6-nitrophenol.

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2006, Volume: 65, Issue:5

The FTIR and FT-Raman spectra of 2,4-dichloro-6-nitrophenol (2,4-DC6NP) has been recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of (2,4-DC6NP) were obtained by the ab initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) and 6-311+G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms.

Topics: Carbon; Hydrogen; Models, Molecular; Molecular Conformation; Nitrogen Dioxide; Nitrophenols; Oxygen; Porphyrins; Spectroscopy, Fourier Transform Infrared; Spectrum Analysis, Raman; Vibration

2006