Density functional study on the structures and vibrational spectra of the radical anion and cation of biphenyl

Furuya, Kazuhiko; Torii, Hajime; Furukawa, Yukio; Tasumi, Mitsuo

doi:10.1016/s0166-1280(97)00153-x

Cited by 49 publications

(33 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Arrows indicate Raman bands arising from the cation radical of biphenyl and the other Raman bands are ascribed to biphenyl in the S 1 state. 21,29,30 Plots of the transient Raman intensities against the pump-pulse energy at the sample are also shown in Figure 1C. As shown in Figure 1, parts A and C, the Raman intensities due to the S 1 transient are almost linearly dependent on the pump-pulse energy as expected, while those due to the cation radical exhibit almost the quadratic dependence on the pumppulse energy.…”

Section: Incident Laser Power Dependencies Of Transientsupporting

confidence: 65%

Time-Resolved Raman Studies of Photoionization of Aromatic Compounds in Polar Solvents: Picosecond Relaxation Dynamics of Aromatic Cation Radicals

et al. 2001

View full text Add to dashboard Cite

Picosecond time-resolved Raman spectroscopy has been used to study the ultrafast relaxation dynamics of aromatic cation radicals following two-photon ionization. In acetonitrile, integrated Raman intensities due to the cation radicals rise in tens of picoseconds, and reach their maxima at a delay time of 40-60 ps from the pump pulse. Such a slow-rise component is observed in all the cation radicals treated (biphenyl, trans-stilbene and naphthalene), suggesting that the picosecond relaxation process increasing the cation Raman intensities occurs after the photoionization of aromatic molecules. In weak polar solvents such as ethyl acetate, on the other hand, only an instrumental-limited rise (<5 ps) is observed. The rise time of the cation Raman intensity does not correlate with the dielectric relaxation time but depends on the polarity of the solvent. This result indicates that the picosecond relaxation process is not controlled by the dielectric solvent relaxation alone. The positional changes and the band narrowings of the cation Raman bands occur on a 10-20 ps time scale. These are associated with intermolecular vibrational relaxation of the cation radical toward a thermal equilibrium with solvents. The time scale of the intermolecular vibrational relaxation is the same as that of the rise component of the cation Raman intensity. From these observations, it is suggested that the thermal excitation of the solvent shell disturbs the solvation structure of the cation radical, which causes the observed picosecond change in the cation Raman intensity.

show abstract

Section: Incident Laser Power Dependencies Of Transientsupporting

confidence: 65%

Time-Resolved Raman Studies of Photoionization of Aromatic Compounds in Polar Solvents: Picosecond Relaxation Dynamics of Aromatic Cation Radicals

et al. 2001

View full text Add to dashboard Cite

show abstract

“…[28,29] The medium band at 815 cm −1 , both in FTIR and Raman spectra corresponds to a ring-breathing vibrational mode. [30] Besides, the bands in the 620-520 cm −1 region corresponds to the torsion and breathing of the biphenyl and cyclopropyl cycles.…”

Section: Vibrational Studymentioning

confidence: 99%

Irbesartan: FTIR and Raman spectra. Density functional study on vibrational and NMR spectra

Franca

Etcheverry

Diez

et al. 2009

J Raman Spectroscopy

View full text Add to dashboard Cite

Arterial hypertension is a very common disease, which is treated with different medications such as Irbesartan. This compound is a nonpeptide antagonist of the receptor of the enzyme angiotensin II. The infrared and Raman spectra of this compound were recorded and discussed assisted with density functional theory using the 6-31G * * basis set and animated pictures. Irbesartan exists in two tautomeric forms which can be isolated in the solid state. The vibrational study has been recorded using a mixture of both forms. 13 C, 15 N and 1 H NMR theoretical studies have been performed and compared with previously reported experimental data. Theoretical calculations allowed the determination of the main features of the A and B tautomers of Irbesartan both in the vibrational studies and in the NMR spectroscopy.

show abstract

“…For spectral assignments, the Mulliken notations [30] have been denoted referring the calculated normal modes. The calculated normal modes associated for the prominent peaks in the SERS spectra and their Mulliken notations are presented in Fig.…”

Section: Resultsmentioning

confidence: 99%

SERS and DFT study of 4,4′-biphenyl dicarboxylic acid on silver surfaces: The orientation and vibrational assignment

Lee

Eom

Kim

et al. 2013

Journal of Molecular Structure

View full text Add to dashboard Cite

Density functional study on the structures and vibrational spectra of the radical anion and cation of biphenyl

Cited by 49 publications

References 37 publications

Time-Resolved Raman Studies of Photoionization of Aromatic Compounds in Polar Solvents: Picosecond Relaxation Dynamics of Aromatic Cation Radicals

Time-Resolved Raman Studies of Photoionization of Aromatic Compounds in Polar Solvents: Picosecond Relaxation Dynamics of Aromatic Cation Radicals

Irbesartan: FTIR and Raman spectra. Density functional study on vibrational and NMR spectra

SERS and DFT study of 4,4′-biphenyl dicarboxylic acid on silver surfaces: The orientation and vibrational assignment

Contact Info

Product

Resources

About