应用半经验电子结构理论计算单个表面安装的可切换轮烷产生的力。
Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane.
作者信息
Sohlberg Karl, Bazargan Gloria, Angelo Joseph P, Lee Choongkeun
机构信息
Department of Chemistry, Drexel University, Philadelphia, PA, 19104, USA.
Department of Biomedical Engineering, Boston University, Boston, MA, USA.
出版信息
J Mol Model. 2017 Jan;23(1):29. doi: 10.1007/s00894-016-3201-z. Epub 2017 Jan 13.
Herein we report a study of the switchable [3]rotaxane reported by Huang et al. (Appl Phys Lett 85(22):5391-5393, 1) that can be mounted to a surface to form a nanomechanical, linear, molecular motor. We demonstrate the application of semiempirical electronic structure theory to predict the average and instantaneous force generated by redox-induced ring shuttling. Detailed analysis of the geometric and electronic structure of the system reveals technical considerations essential to success of the approach. The force is found to be in the 100-200 pN range, consistent with published experimental estimates. Graphical Abstract A single surface-mounted switchable rotaxane.
在此，我们报道了一项关于Huang等人（《应用物理快报》85(22):5391 - 5393，2004年）报道的可切换[3]轮烷的研究，该轮烷可安装在表面以形成纳米机械线性分子马达。我们展示了半经验电子结构理论在预测氧化还原诱导的环穿梭产生的平均力和瞬时力方面的应用。对该系统的几何和电子结构的详细分析揭示了该方法成功所必需的技术考量。发现该力在100 - 200皮牛范围内，与已发表的实验估计值一致。图形摘要：单个表面安装的可切换轮烷。
Zotero 插件