Design of a new rotary molecular machine based on nitrogen inversion: a DFT investigation


Дәйексөз келтіру

Толық мәтін

Ашық рұқсат Ашық рұқсат
Рұқсат жабық Рұқсат берілді
Рұқсат жабық Тек жазылушылар үшін

Аннотация

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.

Авторлар туралы

S. Gorgani

Young Researchers and Elite Club, Central Tehran Branch

Email: Mar.samadizadeh@iauctb.ac.ir
Иран, Tehran

M. Samadizadeh

Faculty of Basic Science, Department of Chemistry, Central Tehran Branch

Хат алмасуға жауапты Автор.
Email: Mar.samadizadeh@iauctb.ac.ir
Иран, Tehran

Қосымша файлдар

Қосымша файлдар
Әрекет
1. JATS XML

© Pleiades Publishing, Ltd., 2016