DESIGN OF A NEW ROTARY MOLECULAR MACHINE BASED ON NITROGEN INVERSION: A DFT INVESTIGATION

rotary molecular machines configuration changes nitrogen inversion aziridine ab initio calculations.

ИЗУЧЕНИЕ ЭЛЕКТРОННОГО СТРОЕНИЯ И СВОЙСТВ ПРОПАРГИЛЬНОГО РАДИКАЛА, КРИСТАЛЛИЧЕСКАЯ СТРУКТУРА И ЯМР ИССЛЕДОВАНИЕ ГЕКСАФТОРИДОНИОБАТА(V) И ГЕКСАФТОРИДОТАНТАЛАТА(V) 4-АМИНО-1,2,4-ТРИАЗОЛИЯ, ...

2016. 57, 3 UDC 541.6:547.12 DESIGN OF A NEW ROTARY MOLECULAR MACHINE BASED ON NITROGEN INVERSION: A DFT INVESTIGATION S.S. Gorgani1, M. Samadizadeh2 1Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran 2Faculty of Basic Science, Department of Chemistry, Islamic Azad University, Central Tehran Branch, Tehran, Iran E-mail: Mar.samadizadeh@iauctb.ac.ir Received January, 27, 2015 Ab initio calculations are employed to investigate nitrogen inversion as a configuration change that can supply an extremely useful switchable control mechanism for some complex systems. <...> In this paper, the design of a new artificial rotary molecular machine based on nitrogen inversion is discussed. <...> The introduced design of a molecular rotator is based on the reciprocating motion of a substituent due to the inversion phenomenon, leading to the rotary motion in the molecule. <...> Since simple secondary amines easily face the inversion process at room temperature, aziridine is selected as the initial driver for the molecular motion. <...> The most obvious finding from this study is that, following the displacement of the substituent attached to the aziridine nitrogen atom, two rotary motions occurr in the molecule, one clockwise and another counterclockwise with a 39.52 to 150.09 angle domain. <...> DOI: 10.15372/JSC20160305 Keywords: rotary molecular machines, configuration changes, nitrogen inversion, aziridine, ab initio calculations. <...> For achieving this objective, it is necessary to properly arrange some molecular components to develop a system that can do useful work such as the directional rotation or shuttle-like movements [ 2 ]. <...> Whereas the living structures in nature are full of molecular motors and machines with complex constructions and advanced functions, chemists are interested in the improvement of artificial simple molecular assemblies [ 5 ]. <...> Much of the recent published research has been directed at exploiting a configuration change, such as the N=N bond in azocompounds, but very little effort has thus far been put towards using the lever-like motion of nitrogen pyramidal inversion. <...> Nitrogen pyramidal inversion is induced by changes in the of position nitrogen substituents and can exists in two distinct geometric configurations (Fig. 1). <...> Since the inversion speed of nitrogen in simple secondary amines without pressure is very high, and the inversion may even <...>

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