Conformational analysis and molecular dynamics studies of large molecules and nanostructures proposed as molecular rotors or gears are the main aims of our theoretical research in the molecular motors field.
Our studies on the energy surfaces of some of structures reveal that enantiomerization processes are often involved in the rotation mechanisms. In these cases, the intrinsic reaction coordinate method leads to the existance of narcissistic reaction pathways in the rotation mechanisms, which implies that more than one single internal coordinate must be used to describe these processes. When analyzing rotational mechanism with just one internal coordinate, a behaviour as molecular ratchet could be wrongly concluded.
More recently, our research has also focused on the study of large one dimensional structures with many rotational degrees of freedom by means of the molecular dynamics. Our main interest is to analyze how these kind of structures are able to transfer mechanical energy (rotational movement) along the lineal structure.
A. Lorbach, E. Maverick, A. Carreras, P. Alemany, G. Wu, M. A. Garcia-Garibay and G. C. Bazan. “A Fullerene-Carbene Adduct as a Crystalline Molecular Rotor: Remarkable Behavior of a Spherically-Shaped Rotator” Phys. Chem. Chem. Phys., 2014, 16, 12980-12986.
M. Llunell, P. Alemany, J. M. Bofill. "Narcissistic Reaction Pathways: An Example of Maxwell’s Theorem of Geometrical Optics Applied to the Intrinsic Reaction Coordinate Model". Theor. Chem. Acc.2008, 121, 279-288.
M. Llunell, P. Alemany and J. M. Bofill, "Conformational analysis of molecular machines: Internal rotation and enantiomerization in triptycylhelicene", Chemphyschem2008, 9, 1117-1119.