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Light-powered, artificial molecular pumps: a minimalistic approach
摘要： The realization of artificial molecular motors capable of converting energy into mechanical work is a fascinating challenge of nanotechnology and requires reactive systems that can operate away from chemical equilibrium. This article describes the design and construction of a simple, supramolecular ensemble in which light irradiation causes the directional transit of a macrocycle along a nonsymmetric molecular axle, thus forming the basis for the development of artificial molecular pumps.
关键词： molecular machine,azobenzene,rotaxane,supramolecular chemistry,photochemistry
更新于2025-09-23 15:22:29
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Performance of time-dependent density functional theory on twisted intramolecular charge transfer state of emerging visible light photoswitches
摘要： Hemithioindigo dyes (HTIs) are a class of emerging visible light photoswitches. By using M06, M062X, B3LYP and BMK density functionals, we have investigated the local excited (LE) state and twisted intramolecular charge transfer (TICT) state of HTIs. Both the two excited states are located in HTIs Z1 and Z2 after combining the results of all functionals. The formation of either the LE or TICT state is found to be controlled by the direction of the C2eC3 single bond rotation. Di?erent functionals are found to have intrinsic biases on LE and TICT states. Thus, a reasonable combination of various functionals is a convenient method to investigate a system possessing multiple excited-state minima. We recommend a combination of the M06 and M062X functionals.
关键词： Benchmark,Hula twist,Molecular machine,Molecular motor,Photoisomerization
更新于2025-09-10 09:29:36