Gearing motion in cogwheel pairs of molecular rotors: weak-coupling limit. Issue 41 (2nd October 2015)

• Record Type: Journal Article
• Authors: Kaleta, Jiří; Michl, Josef; Mézière, Cécile; Simonov, Sergey; Zorina, Leokadiya; Wzietek, Pawel; Rodríguez-Fortea, Antonio; Canadell, Enric; Batail, Patrick
• Is Part Of: CrystEngComm. Volume 17:Issue 41(2015)
• Page Start: 7829
• Page End: 7834
• Publication Date: 2015-10-02
• Subjects: Crystals -- Periodicals; Crystal growth -- Periodicals; Crystallography -- Periodicals; Cristaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Cristallographie -- Périodiques; 548
• DOI: 10.1039/c5ce01372k
• Languages: English
• ISSNs: 1466-8033

Abstract

Abstract : Investigation of the rotor dynamics by X-ray diffraction, spin–lattice relaxation, and DFT modelling of the two rotational barriers in arrays of rod-like molecules with 1, 3-bis(ethynyl)bicyclo[1.1.1]pentane rotators conclude to gearing motion between two rotors in a pair. Abstract : Variable-temperature (VT) crystal structures, VT 1 H spin–lattice relaxation in static crystals, and DFT modelling of the rotational barriers of BCP rotators in crystalline arrays of a rod-like molecule containing two 1, 3-bis(ethynyl)bicyclo[1.1.1]pentane (BCP) units demonstrate that a correlated gearing motion occurs in the limit of a weak coupling between two rotors in a pair.