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Asymmetric Choreography in Pairs of Orthogonal Rotors

AuthorsRodríguez Fortea, Antonio; Kaleta, Jiří; Mézière, Cécile; Allain, Magali; Canadell, Enric ; Wzietek, Pawel; Michl, Josef; Batail, Patrick
KeywordsCrystal structure
Mechanical properties
Molecular rotation
Molecular structure
Potential energy
Reaction rate theory
Issue Date30-Jan-2018
PublisherAmerican Chemical Society
CitationACS Omega 3(1): 1293–1297 (2018)
AbstractAn asymmetric mechanism for correlated motion occurring in noninteracting pairs of adjacent orthogonal 1,4-bis(carboxyethynyl)bicyclo[1.1.1]pentane (BCP) rotators 1 in the solid state is unraveled and shown to play an important role in understanding the dynamics in the crystalline rotor, Bu4N+[1–]·H2O. Single crystal X-ray diffraction and calculation of rotor–rotor interaction energies combined with variable-temperature, variable-field 1H spin–lattice relaxation experiments led to the identification and microscopic rationalization of two distinct relaxation processes.
Publisher version (URL)http://dx.doi.org/10.1021/acsomega.7b01580
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