Theoretical investigation on photochromic diarylethene: A short review

Nakamura, Shinichiro; Yokojima, Satoshi; Uchida, Kôji; Tsujioka, Tsuyoshi; Goldberg, Alexander; Murakami, Akinori; Shinoda, Keiko; Mikami, Masayoshi; Kobayashi, Takao; Kobatake, Seiya; Matsuda, Kenji; Irie, Masahiro

doi:10.1016/j.jphotochem.2008.05.005

Cited by 73 publications

(59 citation statements)

References 65 publications

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“…from open to closed molecular configuration occurs, but not the reverse, unlike in the case of Au [16]. The timely character of this topic is confirmed by the wealth of theoretical studies on the conductance of photochromic switches both with gold [3,12,[17][18][19][20][21] and SWCNT electrodes [22].…”

mentioning

confidence: 83%

“…A recently developed class of molecules, named diarylethenes, displays a photochromic, thermally irreversible, reactivity [2,3]. Most of them exhibit light induced switching both in solution and in single crystals [2,4,5] by changing reversibly in aromaticity during the closed-open (open-closed) configuration transition, determined by visible and ultraviolet light, respectively [6].…”

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confidence: 99%

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Conductance of a photochromic molecular switch with graphene leads

Motta

Trioni²,

Brivio

et al. 2011

Phys. Rev. B

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We report a full self-consistent ab initio calculation of the conductance of a diarylethene-based molecular switch with two graphene electrodes. Our result show the contributions of the resonant states of the molecule, of the electrode density of states, and of graphene unique features such as edge states. The conductivities are found to be significantly different for the two photochromic isomers at zero and finite applied bias. Further we point out the possibility of causing the switching by the application of a large potential difference between the two electrodes.

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confidence: 83%

mentioning

confidence: 99%

Conductance of a photochromic molecular switch with graphene leads

Motta

Trioni²,

Brivio

et al. 2011

Phys. Rev. B

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“…However, these modifications may change or completely eliminate the photochromic ability. Theoretical studies are indispensible to understand the reason of these changes and to formulate the guiding principles for the rational molecular design ( [6] and [7]). However, as Nakamura et al state in their recent review [7], the accurate relative energies of the excited states in real size molecules are still very difficult to calculate, because it requires the balanced description for both covalent (2A state) and ionic states (1B state).…”

Section: Scheme 1 Diarylethene Photoswitching Reaction (X = O or S)mentioning

confidence: 99%

Theoretical Photochemistry of the Photochromic Molecules Based on Density Functional Theory Methods

Михайлов

Masunov

2009

Lecture Notes in Computer Science

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Abstract. Mechanism of photoswitching in diarylethenes involves the lightinitiated symmetry-allowed disrotatory electrocyclic reaction. Here we propose a computationally inexpensive Density Functional Theory (DFT) based method that is able to produce accurate potential surfaces for the excited states. The method includes constrained optimization of the geometry for the ground and two excited singlet states along the ring-closing reaction coordinate using the Slater Transition State method, followed by single-point energy evaluation. The ground state energy is calculated with the broken-symmetry unrestricted

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“…The instant property changes upon photoirradiation can be used in various optoelectronic devices such as optical memory, optical switching, displays and nonlinear optics. Irie and Lehn [1][2][3][4][5][6][7][8][9] were among the first authors to investigate diarylethenes as a potential candidate for photochromic applications (Fig.1).…”

Section: Introductionmentioning

confidence: 99%

Time-Dependent Density Functional Theory Study of Structure-Property Relationships in Diarylethene Photochromic Compounds

Patel

Masunov

2009

Lecture Notes in Computer Science

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Abstract. Photochromic compounds exhibit reversible transition betweenclosed and open isomeric forms upon irradiation accompanied by change in their color. The two isomeric forms differ not only in absorption spectra, but also in various physical and chemical properties and find applications as optical switching and data storage materials. In this contribution we apply Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) to predict the equilibrium geometry and absorption spectra of a benchmark set of diarylethene based photochromic compounds in open and closed forms (before and after photocyclization). Comparison of the calculated Bond Length Alternation parameters with those available from the X-ray data indicates M05-2x functional to be the best method for geometry optimization when basis set includes polarization functions. We found M05 functional accurately predicts the maximum absorption wavelength when solvent is taken into account. We recommend combined theory level TD-M05/6-31G*/PCM//M05-2x/6-31G*/PCM for prediction of geometrical and spectral parameters of diarylethene derivatives.

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Theoretical investigation on photochromic diarylethene: A short review

Cited by 73 publications

References 65 publications

Conductance of a photochromic molecular switch with graphene leads

Conductance of a photochromic molecular switch with graphene leads

Theoretical Photochemistry of the Photochromic Molecules Based on Density Functional Theory Methods

Time-Dependent Density Functional Theory Study of Structure-Property Relationships in Diarylethene Photochromic Compounds

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