Design of a New Nano Hinge Molecular Machine Based on Nitrogen Inversion: Computational Investigation

• Main Authors: Sara Soleimani Gorgani, Marjaneh Samadizadeh
• Format: Article
• Language: English
• Published: Iranian Institute of Research and Development in Chemical Industries (IRDCI)-ACECR 2016-02-01
• Series: Iranian Journal of Chemistry & Chemical Engineering
• Subjects: nanohinge; configuration changes; nitrogen inversion; amide; ab initio calculations
• Online Access: http://www.ijcce.ac.ir/article_18801_a5d95956a49e5e51a06d37291dc8a8aa.pdf

Ab initio calculations were employed to investigate nitrogen inversion as a configuration change that can supply an infinitely useful switchable control mechanism for some complex systems. In this paper, design of a new artificial molecular nanohinge is discussed based on nitrogen inversion in which reciprocating motion of substituent in effect of inversion phenomenon, led to an open–close motion in the molecule. Since the simple secondary amines easily face inversion process in the room temperature, a carboxamide derivative was selected as the initial driver for the molecular motion. The most critical finding from this study was that, following the displacement of the substituent attached to the amide nitrogen,making the xanthenes planar be dislocated and form hinge like reversible move.