Regensburg 2013 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 12: Poster: Nanoparticles and Composite Materials
CPP 12.24: Poster
Montag, 11. März 2013, 17:30–19:30, Poster C
Computational Simulation of Molecular Motors — •Abbas Ali Dehghan Baghi — Ruhr-University Bochum, Bochum, Germany
We have used molecular mechanics simulations based on Force Field methods to study the molecular systems which would be able to perform a rotation motion. The research intends to understand the fundamental principles of these molecular motions. We used classical simulations methods by using TINKER package to optimize such molecular systems and do the basic analysis of these systems. But, we have checked our results with quantum chemistry calculations methods. The ab initio electronic structure calculations were performed using the TURBOMOLE package where DFT calculations have been done on the B97-D (GGA) level with Triple-Zeta Valence Plus Polarization (TZVPP) basis sets and the dispersion correction in the package is based on the atom-pair wise DFT+D2 level. We have focused on the binding energy of the molecular structures as a key factor to our analysis on both classical and quantum chemistry methods. We are interested in supramolecular motors whose stator and rotor are not covalently attached to each other, but are held mechanically and act like a "Ball and Bowl" which rotate without axle to each other. The fullerene C60 corresponds to the ball and is referred as a guest and Tribenzotriquinacen molecule corresponds to the Bowl and is referred as a host. We have investigated that the interaction between the host and the guest is solely due to dispersive interactions which has been certified by a negligible charge transfer from the host to the guest C60 upon binding and such systems are among physisorption systems.