Fulgides as Light-Driven Molecular Rotary Motors: Computational Design of a Prototype Compound

被引:53
|
作者
Filatov, Michael [1 ]
Paolino, Marco [2 ]
Min, Seung Kyu [1 ]
Kim, Kwang S. [1 ]
机构
[1] UNIST, Sch Nat Sci, Dept Chem, Ulsan 44919, South Korea
[2] Univ Siena, Dipartimento Eccellenza 2018 1022, Dipartimento Biotecnol Chim & Farm, Via A Moro 2, I-53100 Siena, Italy
来源
JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2018年 / 9卷 / 17期
基金
新加坡国家研究基金会;
关键词
SINGLE STEREOGENIC CENTER; EXCITED-STATE; UNIDIRECTIONAL ROTATION; CONICAL INTERSECTIONS; DYNAMICS; MACHINES; PHOTOISOMERIZATION; ACCELERATION; EFFICIENCY; MOTION;
D O I
10.1021/acs.jpclett.8b02268
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A new family of light-driven molecular rotary motors utilizing the fulgide motif is proposed and its prototype molecule is studied by quantum chemical calculations and nonadiabatic molecular dynamics simulations. The new motor performs pure unidirectional axial rotation of the rotor blade with high quantum efficiency (phi similar to 0.55-0.68) and ultrafast dynamics (< t >(s1) similar to 200-300 fs) of its successive photoisomerization steps. The photocyclization reaction typical of fulgide compounds is blocked by the design of the new motor and never occurred in the molecular dynamics simulations. The new motors can be synthesized from easily available precursors. In view of its remarkable photoisomerization ability, the new motor represents a prospective class of compounds for the use in nanosized molecular devices.
引用
收藏
页码:4995 / 5001
页数:13
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