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Through a combined quantum mechanics/molecular mechanics (QM/MM)\udapproach, we evaluate the photodynamics of the mono- and dithiolated azobenzenes when they\udare chemisorbed on a gold surface. The analysis of steric effects suggests that the presence of the\udsurface influences the photoisomerization process of the chemisorbed monothiolated azobenzene.\udIn particular, the trans → cis quantum yields decrease, and the nπ* state lifetimes become longer.\udThe approach to the twisted conical intersection needed for the isomerization is hindered when\udthe molecule is attached to a substrate because of the van der Waals interactions with the surface.\udFor the cis isomer, the cis → trans photoisomerization quantum yield is almost unaffected, since\udthis isomer is not flat, and thus the interaction with the surface is less remarkable. Dithiolated\udazobenzene can photoisomerize both trans → cis and cis → trans, also when doubly linked to the\udsurface, preserving the two bonds with the gold atoms: the flexibility of the central azo-moiety\udenables the molecule to photoisomerize without any bond breaking. The quantum yields in this\udcase are even higher than in the monothiolated case, probably because of the strained initial conformation, which must adapt to\udthe available distances between the anchoring sites

Can Azobenzene Photoisomerize When Chemisorbed on a Gold Surface? An Analysis of Steric Effects Based on Nonadiabatic Dynamics Simulations