A DFT analysis of the vibrational spectra of nitrobenzene

Abstract Raman and FTIR, spectra of nitrobenzene, nb, and its isotopomers, nb- 15 N, nb- 13 C 6 and nb- d 5 , were obtained and the fundamental vibrational modes assigned with the aid of a B3LYP/6-311+G** calculation, without the need for scaling of the force constants. The changes in vibrational coupling between the nitro and benzene groups upon certain isotopic substitutions are well modelled by the calculation, which is able to reproduce the isotopic shifts in frequencies for the nitro vibrations, as well as changes in IR intensities.

[1]  L. Imre,et al.  Some characteristic vibration patterns of the organic nitro group , 1967 .

[2]  L. Quaroni,et al.  The nitro stretch as a probe of the environment of nitrophenols and nitrotyrosines , 1999 .

[3]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[4]  Mark S. Gordon,et al.  The isomers of silacyclopropane , 1980 .

[5]  David N. Batchelder,et al.  A theoretical study of the structure and vibrations of 2,4,6-trinitrotolune , 2003 .

[6]  G. Keresztury,et al.  Vibrational analysis of 2-nitrophenol. A joint FT-IR, FT-Raman and scaled quantum mechanical study , 1998 .

[7]  B. Silver,et al.  The infrared absorption spectrum of 18O-labelled nitrobenzene , 1964 .

[8]  V. Farmer.  Vibrational assignments in nitro-benzene, benzoic acid and other mono-substituted benzenes , 1967 .

[9]  K. Machida,et al.  Vibrational spectra of nitrobenzene-d0, -p-d and -d5 and normal vibrations of nitrobenzene , 1979 .

[10]  J. Pople,et al.  Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules , 1972 .

[11]  E. Bright Wilson,et al.  The Normal Modes and Frequencies of Vibration of the Regular Plane Hexagon Model of the Benzene Molecule , 1934 .

[12]  L. Quaroni,et al.  Interaction of nitrogen monoxide with cytochrome P-450 monitored by surface-enhanced resonance Raman scattering. , 1996, Biochimica et biophysica acta.

[13]  G. Varsányi,et al.  Vibrational spectra of benzene derivatives , 1969 .

[14]  C. Bock,et al.  The structure of nitrobenzene and the interpretation of the vibrational frequencies of the CNO2 moiety on the basis of ab initio calculations , 1994 .

[15]  S. Dähne,et al.  Das Infrarotspektrum des Nitrobenzols-15N , 1962 .

[16]  W. McWhinnie,et al.  Infra-red spectra of monosubstituted benzenes in the 667-222 cm−1 region , 1966 .

[17]  A. D. McLean,et al.  Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 , 1980 .

[18]  C. V. Stephenson,et al.  The vibrational spectra and assignments of nitrobenzene, phenyl isocyanate, phenyl isothiocyanate, thionylaniline and anisole , 1961 .

[19]  J. Pople,et al.  Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions , 1980 .

[20]  P. C. Hariharan,et al.  The influence of polarization functions on molecular orbital hydrogenation energies , 1973 .

[21]  J.H.S. Green,et al.  The vibrational spectra of benzene derivatives—I. Nitrobenzene, the benzoate ion, alkali metal benzoates and salicylates , 1961 .

[22]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[23]  D. J. Harrison,et al.  Vibrational spectra of benzene derivatives—X: Monosubstituted nitrobenzenes , 1970 .

[24]  L. Quaroni,et al.  Nitration of internal tyrosine of cytochrome c probed by resonance Raman scattering. , 1999, Biospectroscopy.