TY - JOUR ID - 18801 TI - Design of a New Nano Hinge Molecular Machine Based on Nitrogen Inversion: Computational Investigation JO - Iranian Journal of Chemistry and Chemical Engineering JA - IJCCE LA - en SN - 1021-9986 AU - Soleimani Gorgani, Sara AU - Samadizadeh, Marjaneh AD - Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, P.O. Box 13185-768 Tehran, I.R. IRAN AD - Department of Chemistry, Faculty of Basic Sciences, Central Tehran Branch, Islamic Azad University, P.O. Box 13185-768 Tehran, I.R. IRAN Y1 - 2016 PY - 2016 VL - 35 IS - 1 SP - 11 EP - 15 KW - Nanohinge KW - Configuration changes KW - Nitrogen inversion KW - Amide KW - ab initio calculations DO - 10.30492/ijcce.2016.18801 N2 -  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. UR - https://ijcce.ac.ir/article_18801.html L1 - https://ijcce.ac.ir/article_18801_a5d95956a49e5e51a06d37291dc8a8aa.pdf ER -