Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 118, Issue 16, Pages -Publisher
WILEY
DOI: 10.1002/qua.25656
Keywords
aromatic Schiff base; conical intersection; dynamics simulations; keto-enol photoisomerization; Zhu-Nakamura theory
Categories
Funding
- National Natural Science Foundation of China (NSFC) [11474142, 11704171]
- Ph.D. Programs Foundation of Ludong University [LA2016004]
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The photoinduced isomerization of cis-keto and trans-keto isomers in N-salicilydenemethylfurylamine has been studied using the surface-hopping approach at the CASSCF level of theory. After the cis-keto or trans-keto isomer is excited to S-1 state, the molecule initially moves to a excited-state local minimum. The torsional motion around relative bonds in the chain drives the molecule to approach a keto-form conical intersection and then nonadiabatic transition occurs. According to our full-dimensional dynamics simulations, the trans-keto and enol photoproducts are responsible for the photochromic effect of cis-keto isomer excited to S-1 state, while no enol isomer was obtained in the photoisomerization of trans keto on excitation. The cis keto to enol and cis keto to trans keto isomerizations are reversible photochemical reactions. It is confirmed that this aromatic Schiff base is a potential molecular switch. Furthermore, the torsion of CN bond occurs in the radiationless decay of trans-keto isomer, while it is completely suppressed by an intramolecular hydrogen bonding interaction in the dynamics of cis-keto form. Moreover, the excited-state lifetime of cis keto is longer than that of trans-keto form due to the OHN hydrogen bond .
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