A first-principles study of aryloxyanthraquinone-based optical molecular switch

  title={A first-principles study of aryloxyanthraquinone-based optical molecular switch},
  author={Mohamad Vakili and Alireza Sobhkhizi and Vahidreza Darugar and Ayoub Kanaani and Davood Ajloo},
  journal={Chemical Physics Letters},
Abstract We study the transport properties of 4-((9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy) benzaldehyde molecular optical switch by the first-principles calculations. Our molecule can reversibly switch between trans and ana forms by visible or UV irradiation. We studied many properties such as, I–V characteristics, the effect of electrode materials on electronic transport properties, on–off ratio and spatial distribution of molecular projected self-consistent Hamiltonian orbitals… Expand
7 Citations
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Photoconversion of an anthraquinone derivative in the presence of human serum albumin.
Photconversion of an anthraquinone photochrome from Trans to Ana forms showed that a new peak at higher wavelength was observed that indicative of producing the Ana form and structural parameters such as RMSD, accessible surface area, hydrogen bond, in associated with experimental results showed that protein folded at low concentration. Expand
Electronic transport behavior of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (a diarylethene) as optical molecular switch: a first-principles approach
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A model anthraquinone system, substituted with tert-butylthio groups, can be reversibly switched electrochemically from cross conjugation to linear conjugated (high conductance "on") via two-electron reduction/oxidation reactions. Expand
Synthesis, spectroscopic investigations, and computational study of 4-((9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy)-3-methoxybenzaldehyde
Abstract4-((9,10-dioxo-9,10-dihydroanthracen-1-yl)oxy)-3-methoxybenzaldehyde has been synthesized in an attempt to obtain a new photochromic compound. The optimized molecular structure, moleExpand
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