A Steroidal Molecular Rotor with Fast Solid‐State Dynamics Obtained by Crystal Engineering: Role of the Polarity of the Stator


A set of Steroidal Molecular Rotors (SMRs) was synthesized and characterized using a Sonogashira cross-coupling response as the critical synthetic phase. The static dipole instant ( μ ) of the stator was examined as a crystal engineering criterium that could figure out the easiness with which the rotator participates in the higher vitality supramolecular interactions that frequently preclude rotation in this course of molecular equipment. The system is critically evaluated by way of theoretical/experimental analyses, that includes SXRD experiments and QM/MM computations of the rotational activation vitality ( Ea ), allowing us to suggest, in just the methods analyzed, a possible correlation between the use of stators with decrease μ and a decreasing of the Ea value. Outcomes from strong-point out NMR exposed that 1 of the most promising compounds in fact hosts rapidly rotational movement (above 25-30 kHz), standing as a scarce example of a SMR with rapidly rotation in just a crowded crystallographic surroundings .


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