期刊
JOURNAL OF MOLECULAR MODELING
卷 18, 期 6, 页码 2479-2482出版社
SPRINGER
DOI: 10.1007/s00894-011-1270-6
关键词
Molecular switch; TD-DFT; Force-field; Azobenzene
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.
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