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研究组在分子开关单向转动领域最新成果在国际期刊Physical Chemistry Chemical Physics在线发表


2018-09-17

 研究组博士研究生庞晓娟和硕士研究生祁永南在导师蒋臣威的指导下完成的研究论文Ultrafast unidirectional chiral rotation in Z-E photoisomerization of two azoheteroarene photoswitches于近日被国际高水平期刊Physical Chemistry Chemical Physics上在线发表。论文链接:http://pubs.rsc.org/en/Content/ArticleLanding/2018/CP/C8CP04762F#!divAbstract

 

论文主要研究了两个azoheteroarene光开关分子在光照射下发生的单向转动性质。研究成果为新型分子开关和分子马达的设计提供了理论支持,拓展了新的方向。论文摘要如下:

Unidirectional rotation represents a very important functional feature in photochemistry, such as for the design of light-driven molecular rotary motors. Great attention has recently been paid to the unidirectional preference of the torsional motion of azobenzene and other molecules. Azoheteroarenes offer functional advantages over their more conventional azobenzene counterparts by the introduction of heteroaromatic rings. In this paper, the Z-E photoisomerzation dynamics of two azoheteroarenes, 1,2-bis(1-methyl-1H-imidazol-2-yl)diazene and 1,2-bis(1H-imidazol-2-yl)diazene, are investigated with trajectory surface-hopping molecular dynamics at the semiempirical OM2/MRCI level. Starting from the S1 excited state of the M-helical Z-isomer of both azoheteroarenes, more than 99% of the trajectories decay to their ground states through the M-helical conical intersections by twisting about the central N=N double bond. This chiral path preference can be well understood by the energy profiles generated by the linear interpolation between the Franck-Condon geometry of the M-helical Z-isomer and the relevant S1/S0 conical intersections. The Z-E photoisomerzation mechanisms of these two azoheteroarenes display a higher preference for unidirectional rotary dynamics under a chiral path than their counterpart azobenzene.

 

 

祝贺庞晓娟和祁永南!

 

 



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