The S↔S1 transition of trans-β-methyl styrene

Drescher, Wolfgang; Kendler, Shai; Zilberg, Shmuel; Zingher, E.; Zuckermann, H.; Haas, Yehuda

doi:10.1063/1.467796

Cited by 5 publications

(2 citation statements)

References 17 publications

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“…14,15 The low lying electronic states of styrene, which is the simplest molecule containing both an aromatic ring and a double bond, have been extensively studied experimentally 16 -20 and theoretically. [21][22][23][24][25] Experimental data based primarily on UV spectroscopy indicate that the molecule is planar in both the ground and the first electronically excited singlet states.…”

Section: Introductionmentioning

confidence: 99%

Ab initio study of styrene and β-methyl styrene in the ground and in the two lowest excited singlet states

Zilberg

Haas

1995

The Journal of Chemical Physics

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The structure and vibrational frequencies of styrene and trans-β-methyl styrene in the lowest three singlet states (S0, S1, and S2) have been calculated using ab initio quantum chemical methods. The frequencies are compared with experimental data obtained in the bulk and in a supersonic jet. The calculation shows that in the ground state the molecules have a broad shallow potential as a function of the torsional angle, are essentially planar, but may be slightly bent. In the S1 and S2 states, the molecules are planar; In S1, the main structural change is in the aromatic ring, that is somewhat expanded. In S2, the C=C vinyl double bond elongates, while the C1—Cα single bond becomes shorter, bringing these two bonds to almost equal length. Correlation diagrams connecting ground state vibrational modes with ones belonging to electronically excited states are given; they show that for many out-of-plane modes the vibrational frequencies decrease upon electronic excitation. This is accounted for in terms of the changes in the π electron distribution taking place upon optical excitation that result in decreasing the force constants characterizing these vibrations. The frequencies of most in-plane modes change very little, but mixing between S0 modes is indicated in some cases, and a few vibrations, among them a Kekulé-type mode, undergo considerable change. The relation to the spectroscopy of the corresponding transitions in benzene is briefly discussed.

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Section: Introductionmentioning

confidence: 99%

Ab initio study of styrene and β-methyl styrene in the ground and in the two lowest excited singlet states

Zilberg

Haas

1995

The Journal of Chemical Physics

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“…A variety of spectroscopic techniques have been used to explore the phenyl torsional motion in styrene and its substituted derivatives [1][2][3][4][5][6][7][8][9][10] and its relation to the cis-trans double bond isomerization process. [11][12][13] The planarity of styrene in the S 0 and S 1 electronic states has been determined from analysis of both the S 1 →S 0 laser induced single vibronic level fluorescence spectra as well as the corresponding excitation spectra.…”

Section: Introductionmentioning

confidence: 99%

Electronic spectroscopy of jet-cooled benzylidenecyclobutane, a sterically hindered styrene

Manea

Cable

1996

The Journal of Chemical Physics

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Articles you may be interested inResonance enhanced multiphoton ionization spectroscopy of carbon disulphideThe electronic spectrum of the styrene derivative, benzylidenecyclobutane, seeded in a supersonic jet expansion has been recorded using resonantly enhanced two-photon ionization spectroscopy. The main vibronic features in the spectrum are associated with a low frequency progression assigned to the torsional motion of the phenyl ring. Analysis of the observed torsional levels reveals an excited state potential energy surface characteristic of a planar equilibrium geometry which undergoes large amplitude motion and a ground state surface having a minimum at a torsional angle of 25°between the phenyl and vinyl groups. Ab initio calculations of the ground state torsional potential surface predict a minimum in the range of 28°-26°, depending on the size of the basis set. In these structures the cyclobutane ring adopts a puckering angle between 17°and 19°. Deuterated isotopomers have also been synthesized and their corresponding photoionization spectra analyzed to reveal the mixing between the torsion and other low frequency modes such as cyclobutane ring puckering. The extent of this mixing is found to be sensitive to the sites of deuteration on the molecule.

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Benchmarking the Molecular Mechanics−Valence Bond Method: Photophysics of Styrene and Indene

et al. 1997

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The S↔S1 transition of trans-β-methyl styrene

Cited by 5 publications

References 17 publications

Ab initio study of styrene and β-methyl styrene in the ground and in the two lowest excited singlet states

Ab initio study of styrene and β-methyl styrene in the ground and in the two lowest excited singlet states

Electronic spectroscopy of jet-cooled benzylidenecyclobutane, a sterically hindered styrene

Benchmarking the Molecular Mechanics−Valence Bond Method: Photophysics of Styrene and Indene

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