Molecular mechanics modeling of azobenzene-based photoswitches.
We present an extension of the generalized amber force field to allow the modeling of azobenzenes by means of classical molecular mechanics. TD-DFT calculations were employed to derive different interaction models for 4-hydroxy-4'-methyl-azobenzene, including the ground (S(0)) and S(1) excited state. For both states, partial charges and the -N = N- torsion potentials were characterized. On this basis, we pave the way to large-scale model simulations involving azobenzene molecular switches. Using the example of an isolated molecule, the mechanics of cyclic switching processes are demonstrated by classical molecular dynamics simulations.
Computer Chemie Centrum, Friedrich-Alexander Universität Erlangen-Nürnberg, Erlangen, Germany.
Patrick
P
Duchstein
Christian
C
Neiss
Andreas
A
Görling
Dirk
D
Zahn
D000465:Algorithms; D001391:Azo Compounds / Q000737:chemistry*; D007536:Isomerism; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D055668:Photochemical Processes; D011789:Quantum Theory; D013816:Thermodynamics
D001391:Azo Compounds; C009850:azobenzene