DFT calculation and Raman excitation profile studies of benzophenone molecule

Sett, Pinaky; Misra, T. N.; Chattopadhyay, Sudip; De, Avik; Mallick, Prabal Kumar

doi:10.1016/j.vibspec.2007.02.004

Cited by 30 publications

(33 citation statements)

References 52 publications

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“…The optimized structures are shown in Figure 2 and the structural parameters are listed in Table 1. After comparison, 8,36 we find a close agreement with experimental data, because deviations are less than 1%. Observing Figure 2 and comparing the bond lengths and angles in neutral benzophenone, it appears that the molecule is of C 2 symmetry but nonplanar.…”

Section: ■ Results and Discussionsupporting

confidence: 75%

Photoionization of Benzophenone in the Gas Phase: Theory and Experiment

Khemiri¹,

Messaoudi²,

Abderrabba³

et al. 2015

J. Phys. Chem. A

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We report on the single photoionization of jet-cooled benzophenone using a tunable source of VUV synchrotron radiation coupled with a photoion/photoelectron coincidence acquisition device. The assignment and the interpretation of the spectra are based on a characterization by ab initio and density functional theory calculations of the geometry and of the electronic states of the cation. The absence of structures in the slow photoelectron spectrum is explained by a congestion of the spectrum due to the dense vibrational progressions of the very low frequency torsional mode in the cation either in pure form or in combination bands. Also a high density of electronic states has been found in the cation. Presently, we estimate the experimental adiabatic and vertical ionization energy of benzophenone at 8.80 ± 0.01 and 8.878 ± 0.005 eV, respectively. The ionization energy as well as the energies of the excited states are compared to the calculated ones.

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Section: ■ Results and Discussionsupporting

confidence: 75%

Photoionization of Benzophenone in the Gas Phase: Theory and Experiment

Khemiri¹,

Messaoudi²,

Abderrabba³

et al. 2015

J. Phys. Chem. A

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“…Figure 3 displays the three orbitals associated with the electronic transition of the calculated A-band and B-band absorption respectively. It shows that orbitals 48 (HOMO-2) are π orbitals with electron density being mainly delocalized on C (1) -C (2) -C (3) /C (4) -S (5) and C (11) -C (9) /C (6) -C (7) bonding, orbitals 49 (HOMO-1) are π orbitals mainly delocalized on S (5) -C (1) -C (2) and C (4) -C (3) /C (9) -C (8) bonding, orbitals 50(HOMO) are π orbitals mainly delocalized on S (10) -C (9) -C (8) / C (3) -C (4) -S (5) and C (6) -C (7) /C (1) -C (2) bonding, while orbitals 51 (LUMO) are π orbitals mainly delocalized on C (1) -C (11) -C (9) and other π* orbitals with electron density being mainly localized on all atoms separately on the basis of our time-dependent density functional theory (TD-DFT) computations and natural orbital analysis. Thus the experi- …”

Section: Resultsmentioning

confidence: 99%

“…[2][3][4][5][6] Moreover, analyses of Raman excitation profiles may also be helpful in getting precious information such as symmetry properties, vibronic coupling, displacements of the potential energy minimum, and so forth of excited electronic states of molecules. [7][8][9][10][11] The development of potential energy surface (PES) has long been recognized as a powerful knowledge for describing the dynamics of nuclear motion on electronic excitation following photoexcitation. 12 Comparative studies on the PES of different electronic states with respect to that of the ground state are very supportive in this regard.…”

Section: Introductionmentioning

confidence: 99%

Investigation of Excited State Structural Dynamics of Bis(2-thienyl)ketone in the Condensed Phase Using Raman, IR, and UV−visible Spectroscopy Aided by Density Functional Theory Calculation

et al. 2010

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Detailed investigation on the vibrational and electronic spectra has been carried out in order to study various properties of bis(2-thienyl)ketone molecule in its ground and excited electronic states. To get insight into the structural and symmetry features of the molecule, resonance Raman spectra (RRs) of bis(2-thienyl)ketone have been acquired and the Raman excitation profiles of several normal modes have been analyzed, and density functional calculations were done to help the elucidation of the photo relaxation dynamics of A and B band electronic transitions. The RRs indicate that the photo relaxation dynamics for S(0)→S(2) excited electronic state is predominantly along the nominal the Ring breathing + ν(SynC(1)C(11) C(9)) stretch, ν(CO) + ν(C(2)C(3)) + ν(C(8)C(9)) stretch, and the γ(CH(I, II)) + γ(OC) stretch and simultaneously along the nominal γ(CH(II)) relaxation processes, while that for S(0)→S(5) is predominantly along the ν(CO) + ν(C(2)C(3)) + ν(C(8)C(9)) stretch ν(7) (1616 cm(-1)). The excited state short-time structural dynamics of bis (2-thienyl) ketone determined from RRs were interpreted with account of the Albrecht's theory and Herzberg-Teller contributions.

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“…12,13 Moreover, analyses of Raman excitation profiles (REPs) may also be helpful in getting precious information such as symmetry properties, displacements of the potential energy minimum, etc., of excited electronic states of molecules. 14,15 Comparative studies on the Raman excitation profiles of different solvents with respect to that of the ground state are very supportive in this regard.…”

Section: Introductionmentioning

confidence: 79%

“…In regard to the above structural information, the molecule of our interest, bis(2-thienyl)ketone, belongs to the lowest symmetry C1 along with the two sulfur atoms placed asymmetrically with respect to the carbonyl group and the angle between two ring planes is about 37 • . In the case of previous reported study on benzophenone molecule, 15 it was estimated from the same levels of theoretical calculations that the two phenyl rings have been placed symmetrically with respect to C R CC R plane keeping an angle of about 60 • between them. Thus, it is proposed that in the ground state this molecule is more planar than its parent molecule benzophenone.…”

Section: B Vibrational Analysismentioning

confidence: 95%

Effects of hydrogen bond and solvent polarity on the C=O stretching of bis(2-thienyl)ketone in solution

Wang

Shen

et al. 2012

The Journal of Chemical Physics

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The optimized structural parameters, the absorption and the resonance Raman spectra have been investigated for the bis(2-thienyl)ketone in gas phase, in cyclohexane, methanol, and acetonitrile solvents by means of time dependent density functional theory calculations, the solvent electronic polarization effect on the solvation shift is examined and in well accordance with the calculation. The effect of increasing the polarity of the solvent is well represented by the polarizable continuum model, both for the absorption spectra and resonance Raman intensities. The Raman spectra of the C=O stretching mode, which is sensitive to the intermolecular interaction for bis(2-thienyl)ketone dissolved in solvents, were systematically studied. It was found that the hydrogen bond effect plays an important role in reducing the carbonyl stretching wavenumbers. The results of Raman shifts were interpreted through the dilution effect, solvation effects, and hydrogen bond-forming effects. Furthermore, the excitation profiles of several important Raman bands of bis(2-thienyl)ketone molecule in different solvents have been critically analyzed. The solvent effects on structural and symmetry properties of the molecule in S2 electronic state as well as the short-time photo relaxation dynamics have been discussed.

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DFT calculation and Raman excitation profile studies of benzophenone molecule

Cited by 30 publications

References 52 publications

Photoionization of Benzophenone in the Gas Phase: Theory and Experiment

Photoionization of Benzophenone in the Gas Phase: Theory and Experiment

Investigation of Excited State Structural Dynamics of Bis(2-thienyl)ketone in the Condensed Phase Using Raman, IR, and UV−visible Spectroscopy Aided by Density Functional Theory Calculation

Effects of hydrogen bond and solvent polarity on the C=O stretching of bis(2-thienyl)ketone in solution

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