Issue 69, 2016, Issue in Progress

Non-adiabatic dynamics simulation exploration of the wavelength-dependent photoinduced relaxation mechanism of trans-N-1-methyl-2-(tolylazo) imidazole in the gas phase

Abstract

A comprehensive picture of the photoinduced non-adiabatic relaxation dynamics of trans-N-1-methyl-2-(tolylazo) imidazole (trans-MTAI) in different electronic excited states has been revealed using on-the-fly surface hopping method at the ab initio CASSCF level. The decay process is mainly driven by the twisting motion around the N[double bond, length as m-dash]N double bond upon photoexcitation to the S1 state. However, after photoexcitation to the S2 state, an ultrafast S2 → S1 non-adiabatic transition occurs in less than 150 fs accompanied by a stretching of the N[double bond, length as m-dash]N bond. Afterwards, an additional NNC bending reaction pathway is activated, competing with the photoisomerization channel. The activation of multiple reaction pathways following excitation to the S2 state is expected to provide a reasonable explanation for the wavelength-dependent isomerization property of trans-MTAI.

Graphical abstract: Non-adiabatic dynamics simulation exploration of the wavelength-dependent photoinduced relaxation mechanism of trans-N-1-methyl-2-(tolylazo) imidazole in the gas phase

Supplementary files

Article information

Article type
Paper
Submitted
03 May 2016
Accepted
24 Jun 2016
First published
06 Jul 2016

RSC Adv., 2016,6, 64323-64331

Non-adiabatic dynamics simulation exploration of the wavelength-dependent photoinduced relaxation mechanism of trans-N-1-methyl-2-(tolylazo) imidazole in the gas phase

L. Zhao, P. Zhou and G. Zhao, RSC Adv., 2016, 6, 64323 DOI: 10.1039/C6RA11416D

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