title: Thermodynamic evaluation of aromatic CH/π interactions and rotational entropy in a molecular rotor.
abstract: A molecular rotor built with a stator formed by two rigid 9β-mestranol units having a 90° bent angle linked to a central phenylene rotator has an ideal structure to examine aromatic CH/π interactions. Energies and populations of the multiple solution conformations from quantum-mechanical calculations and molecular dynamics simulations were combined with variable-temperature (VT) (1)H NMR data to establish the enthalpy of this interaction and the entropy associated with rotation about a single bond. Rotational dynamics in the solid state were determined via VT cross-polarization magic-angle spinning (13)C NMR spectroscopy.
authors: Department of Chemistry and Biochemistry, University of California , Los Angeles, California 90095-1569, United States.
authors: Salvador
authors: S
authors: Pérez-Estrada
authors: Braulio
authors: B
authors: Rodríguez-Molina
authors: Leilei
authors: L
authors: Xiao
authors: Rosa
authors: R
authors: Santillan
authors: Gonzalo
authors: G
authors: Jiménez-Osés
authors: K N
authors: KN
authors: Houk
authors: Miguel A
authors: MA
authors: Garcia-Garibay