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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Intrinsic flexing abilities of molecular muscles based on tetrakis(2,3-thienylene): A quantum mechanical study
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Intrinsic flexing abilities of molecular muscles based on tetrakis(2,3-thienylene): A quantum mechanical study

机译：基于四（2,3-亚噻吩基）的分子肌肉的内在弯曲能力：量子力学研究

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摘要

The conformational and energetic properties of tetrakis(2,3-thienylene), which is the building block of a single-molecule electroactive mechanical actuator, and some substituted derivatives have been characterized using quantum mechanical calculations. More specifically, calculations have been used to investigate the actuation range and the ability to be oxidized of tetrakis(2,3-thienylene), its homodimer, and some derivatives containing charged substituents. The actuation range of tetrakis(2,3-thienylene) upon oxidation to the 1+ state was found to be about 6%, while oxidation to the 2+ state with triplet and singlet spin multiplicities produces dimensional changes of 5% and 11%, respectively. Interestingly, the singlet dicationic state was predicted to be significantly more stable than the triplet one. Similar changes in the molecular length were obtained for the dimer of tetrakis(2,3-thienylene) upon oxidation, in this case the actuation range of the dication being about 11% for the two spin multiplicities. However, it was found that the actuation range increases to about 14% and 19% when the 3+ and 4+ states are considered for the dimer. Finally, incorporation of substituents on the tetrakis(2,3-thienylene) unit led to stabilization of the charged states, even though no relevant improvement in the range of actuation was detected.
机译：四（2,3-噻吩基），它是单分子电活性机械致动器的基础，其构象和能量性质以及一些取代的衍生物已使用量子力学计算进行了表征。更具体地，已经使用计算来研究四（2，3-亚噻吩基），其同二聚体和一些含有带电荷取代基的衍生物的致动范围和被氧化的能力。发现四（2,3-亚噻吩基）氧化为1+态时的驱动范围约为6％，而三重态和单重态自旋多重性氧化为2+态时，尺寸变化为5％和11％，分别。有趣的是，单重药物的状态据预测比三重药物的状态稳定得多。对于四（2，3-亚噻吩基）的二聚体，在氧化时获得相似的分子长度变化，在这种情况下，对于两种自旋多重性，二价阳离子的活化范围为约11％。然而，发现当考虑二聚体的3+和4+状态时，致动范围增加至约14％和19％。最后，即使未检测到致动范围的相关改善，在四（2,3-亚噻吩基）单元上引入取代基也导致带电态稳定。

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