【摘 要】
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The stimuli-responsive molecular shuttles have received considerable attention due to their potential applications in the creation of artificial molecular machines and electronic devices.In this work,
【机 构】
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School of Chemistry and Chemical Engineering,Key Laboratory of Mesoscopic Chemistry of MOE,Nanjing U
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The stimuli-responsive molecular shuttles have received considerable attention due to their potential applications in the creation of artificial molecular machines and electronic devices.In this work,conformational changes in different environments and the corresponding variations in NMR chemical shifts and binding interactions of a newly developed three-station molecular shuttle(scheme 1)were investigated by using quantum chemical calculations and molecular dynamics simulations.In contrast with the highly distorting thread conformations in gas phase and nonpolar CDCl3 solution,the solvated thread in CD3CN-CDCl3(1:1)mix solvents exhibits a relatively rigid bend structure in MD simulations.The selective interlocking at different stations depends on the relative binding strength of the macrocycle with the specific station.Among three binding sites on thread,the strongest macrocycle-thread binding energy at Station I(through N+-H...O hydrogen bonding interaction)is in good agreement with the experimental observations of preferential binding at the DBA+ group.
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