A theoretical study of the excited-state decay of acylhydrazones

作者：Cao, Jun^*

来源：International Journal of Quantum Chemistry, 2017, 117(5): e25330.

DOI：10.1002/qua.25330

• acylhydrazones
• internal conversion
• intersystem crossing
• molecular switches
• photo-isomerization

Acylhydrazones is a novel yet underexploited class of molecular switches. In the present paper, we investigated the excited-state decay of three model systems of acylhydrazones in the gas phase by a combination of electronic structure calculations and Tully's surface hopping dynamic simulations. Our computational results demonstrated that the S-2(n(N)*) state decay of the three model systems leads to both the imine-like photo-isomerization through the S-1(n(N)*)/S-0 intersection and population of the S-1(n(O)*) state that will cross to the triplet manifold. The position of phenyl substituent was found to have an effect on the ratio of the two S-1 states. The present theoretical work provides some understandings of the intramolecular mechanism for de-population of the excited electronic states of acylhydrazones.

• 出版日期2017-3
• 单位北京师范大学