Photoisomerization of Spiropyran in Solution: A Surface Hopping Investigation.

We performed a computational investigation of the photoisomerization of an unsubstituted spiropyran in solution using surface hopping molecular dynamics simulations in a semiempirical framework. To bring out the solvent effects on the excited state dynamics, we have run simulations in three different environments: chloroform, methanol, and ethylene glycol. We show that the interaction with a moderately polar solvent such as chloroform has little effect on the dynamics when compared to vacuum results previously obtained by our group.

Photoisomerization dynamics of spiropyran: A surface-hopping investigation.

In the present work, we performed a computational investigation of the photoisomerization of spiro[1,3-dihydroindole-2,2'-chromene] [spiropyran (SP)] to merocyanine. The electronic energies and wavefunctions were obtained from configuration interaction calculations, using the floating occupation molecular orbital method, in a semiempirical framework. The parameters of the semiempirical Hamiltonian were re-optimized to reproduce ab initio literature data for SP.

Photoisomerization of Self-Assembled Monolayers of Azobiphenyls: Simulations Highlight the Role of Packing and Defects.

We present surface hopping simulations of the photodynamics of self-assembled monolayers (SAMs) of 4'-(biphenyl-4-ylazo)-biphenyl-4-thiol (ABPT) on Au(111). We show that trans → cis photoisomerization is suppressed because of steric hindrance in a well-ordered SAM. Photoisomerization is instead viable in the presence of defects.