Semi-empirical study of a prototype rotaxane-based molecular shuttle

Sohlberg K.; Sumpter B.G.

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Semi-empirical study of a prototype rotaxane-based molecular shuttle

机译：基于轮烷的分子穿梭原型的半实证研究

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We report the results of AMI semi-empirical electronic structure calculations on a prototype photochemically driven molecular shuttle based on a rotaxane.As inferred experimentally,the ring component of the rotaxane is shown to favor a different position about the shaft component depeending on whether the shaft is in the trans or cis conformation.The calculations show that the shuttling action of the cyclodextrin ring is accompanied by the (de)formation of a kink in the shaft.Published by Elsevier Science B.V.

机译：我们报告了基于轮烷的原型光化学驱动分子穿梭的AMI半实证电子结构的计算结果。根据实验推断，轮烷的环成分显示出有利于轴成分的不同位置，这取决于轴是否计算表明，环糊精环的穿梭作用伴随着杆上纽结的（变形）变形.Elsevier Science BV发布

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《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 |1999年第1期|共6页
作者
Sohlberg K.; Sumpter B.G.;
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正文语种 eng
中图分类结构化学;
关键词
Semi-empirical calculations; Rotaxane; Molecular shuttle;

机译：半经验计算轮烷分子穿梭;

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1. Semi-empirical study of a prototype rotaxane-based molecular shuttle [J] . Sohlberg K., Sumpter B.G. Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 1999,第1期

机译：基于轮烷的分子穿梭原型的半实证研究
2. Computational models for the shuttling motion of the macrocycle in rotaxane-based molecular switches [J] . Hirva P, Haukka M, Pakkanen TA Journal of molecular modeling . 2008,第10期

机译：基于轮烷的分子开关中大环穿梭运动的计算模型
3. Entropy- and Hydrolytic-Driven Positional Switching of Macrocycle between Imine- and Hydrogen-Bonding Stations in Rotaxane-Based Molecular Shuttles [J] . Takeshi Umehara, Hidetoshi Kawai, Kenshu Fujiwara, Journal of the American Chemical Society . 2008,第42期

机译：轮烷类分子梭的亚胺键与氢键结合站之间大环的熵和水解驱动位置转换
4. Development of Rotaxane-based SupramolecularMechanophores [C] . Yoshimitsu Sagara 日本化学会春季年会 . 2020

机译：基于甲烷基的SuprametularCharchores的开发
5. Semi-empirical molecular orbital methods and ab initio calculations in dye chemistry: Computational studies towards the design and synthesis of organic pigments. [D] . El-Shafei, Ahmed. 2003

机译：染料化学中的半经验分子轨道方法和从头计算：针对有机颜料设计和合成的计算研究。
6. Use of shuttle vectors to study the molecular processing of defined carcinogen-induced DNA damage: mutagenicity of single O4-ethylthymine adducts in HeLa cells. [O] . J C Klein, M J Bleeker, J T Lutgerink, 1990

机译：使用穿梭载体研究确定的致癌物诱导的DNA损伤的分子过程：HeLa细胞中单个O4-乙基胸腺嘧啶加合物的致突变性。
7. Studies on structures and fragmentations of molecular protonated ions by semi-empirical molecular orbital theory. [O] . Atsushi Shigihara, Hiroshi Ichikawa 1990

机译：半经验分子轨道理论研究分子质子离子的结构和分段。
8. Computational Study of the Tensile and Compressive Properties of Ordered Polymers via the Austin Model 1 (AM1) Semi-Empirical Molecular Orbital Method [R] . Wierschke, S. G. 1988

机译：奥斯汀模型1（am1）半经验分子轨道法计算有序聚合物拉伸和压缩性能的研究

Semi-empirical study of a prototype rotaxane-based molecular shuttle

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