Femtosecond Time-Resolved Fluorescence Study of Photoisomerization of <i>trans</i>-Azobenzene

Fujino, Tatsuya; Arzhantsev, Sergei; Tahara, Tahei

doi:10.1021/jp0110713

Cited by 292 publications

(397 citation statements)

References 36 publications

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“…Multi-configuration calculations [19,23] indicate that an excited state composed of two electrons promoted from the HOMO to the LUMO has a barrier-less potential energy profile along the rotation path. That excited state is not accurately described within either TDLDA or BSE approaches in the current two-particle approximation.…”

Section: Applicationsmentioning

confidence: 99%

First-principles GW–BSE excitations in organic molecules

Tiago

Chelikowsky

2005

Solid State Communications

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We present a first-principles method for the calculation of optical excitations in nanosystems.The method is based on solving the Bethe-Salpeter equation (BSE) for neutral excitations. The electron self-energy is evaluated within the GW approximation, with dynamical screening effects described within time-dependent density-functional theory in the adiabatic, local approximation.This method is applied to two systems: the benzene molecule, C 6 H 6 , and azobenzene, C 12 H 10 N 2 .We give a description of the photoisomerization process of azobenzene after an n − π ⋆ excitation, which is consistent with multi-configuration calculations.

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Section: Applicationsmentioning

confidence: 99%

First-principles GW–BSE excitations in organic molecules

Tiago

Chelikowsky

2005

Solid State Communications

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“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] An earlier study on the absorption spectra indicated that the first and second excited states of both cis-and trans-azobenzene were attributed to nπ * and ππ * excitations, respectively. 1,4,11 Quantum yields of the isomerizations for cis-and trans-azobenzene were reported to be different between nπ * and ππ * excitations.…”

Section: Introductionmentioning

confidence: 99%

A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ* excitation and an implication for the photoisomerization mechanism

Harabuchi

Ishii

Nakayama

et al. 2013

The Journal of Chemical Physics

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A multireference second-order perturbation theory is applied to calculate equilibrium structures and vibrational frequencies of trans-azobenzene in the ground and nπ * excited states, as well as the reaction pathways for rotation and inversion mechanism in the nπ * excited state. It is found that the NN stretching frequency exhibits a slight increase at the minimum energy structure in the nπ * state, which is explained by the mixing of the NN stretching mode with the CN symmetric stretching mode. We also calculate the NN stretching frequency at several selected structures along the rotation and inversion pathways in the nπ * state, and show that the frequency decreases gradually along the rotation pathway while it increases by ca. 300 cm −1 along the inversion pathway. The frequencies and energy variations along the respective pathways indicate that the rotation pathway is more consistent with the experimental observation of the NN stretching frequency in nπ * excitation.

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“…In solution optical excitation of the π−π * and n−π * transitions reversibly switches between these conformers. The (sub)picosecond time constant of the isomerization reaction in solution yields a quantum efficiency close to unity [1,2], and switching is possible even with a photodiode. In contrast, no successful reversible switching by optical excitation has been achieved to date when the bare azobenzene molecule is adsorbed at a metal surface.…”

Section: Introductionmentioning

confidence: 99%

Azobenzene-functionalized alkanethiols in self-assembled monolayers on gold

Schmidt¹,

McNellis

Freyer³

et al. 2008

Appl. Phys. A

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Self-assembled monolayers (SAMs) of 4-trifluoromethyl-azobenzene-4 -methyleneoxy-alkanethiols (CF 3 -C 6 H 4 -N=N-C 6 H 4 -O-(CH 2 ) n -SH on (111)-oriented polycrystalline gold films on mica were examined by X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS). The spectra are analyzed with the help of density-functional-theory calculations of the isolated molecule. Only one doublet is detected in the sulphur 2p spectra of the investigated SAMs, consistent with a thiolate bond of the molecule to the gold surface. The C 1s XP spectra and the corresponding XAS π * resonance exhibit a rich structure which is assigned to the carbon atoms in the different chemical surroundings. Comparing XPS binding energies of the azobenzene moiety and calculated initial-state shifts reveals comparable screening of all C 1s core holes. While the carbon 1s XPS binding energy lies below the π * -resonance excitation-energy, the reversed order is found comparing core ionization and neutral core excitation of the nitrogen 1s core-hole of the azo group. This surprising difference in core-hole binding energies is interpreted

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Femtosecond Time-Resolved Fluorescence Study of Photoisomerization of trans-Azobenzene

Cited by 292 publications

References 36 publications

First-principles GW–BSE excitations in organic molecules

First-principles GW–BSE excitations in organic molecules

A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ* excitation and an implication for the photoisomerization mechanism

Azobenzene-functionalized alkanethiols in self-assembled monolayers on gold

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