A theoretical study of the excited-state decay of acylhydrazones

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• 作者：Jun Cao
• 刊名：International Journal of Quantum Chemistry
• 出版年：2017
• 出版时间：March 5, 2017
• 年：2017
• 卷：117
• 期：5
• 全文大小：1032K
• ISSN：1097-461X

文摘

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 S₂(n_Nπ*) state decay of the three model systems leads to both the imine-like photo-isomerization through the S₁(n_Nπ*)/S₀ intersection and population of the S₁(n_Oπ*) 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 S₁ states. The present theoretical work provides some understandings of the intramolecular mechanism for de-population of the excited electronic states of acylhydrazones.