supporting information – tuning the photoreactivity of z ...supporting information – tuning the...
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Supporting Information – Tuning the
Photoreactivity of Z-Hexatriene Photoswitches
by Substituents - A Non-Adiabatic Molecular
Dynamics Study
Travis Thompson, Kenneth Redd, Dan Kim, and Enrico Tapavicza⇤
Department of Chemistry and Biochemistry, California State University, Long Beach, 1250
Bellflower Blvd, Long Beach, CA 90840
E-mail: [email protected]
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Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.This journal is © the Owner Societies 2018
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Figure 1: TDPBE0 S1 S0 excitation energy in eV (left column), oscillator strength (length
gauge) in atomic units (middle column) as a function of dihedral angles �1 and �3. Right
column: absorption spectra of the HT derivatives and their conformers. Molecules are listed
by rows. A: HT, B: DMHT, C: 2,5-IMHT, D: 1,4-IMHT, E: DIHT.
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Figure 2: Logarithm of the excited state populations of the HT derivatives for the di↵erent
reaction channels.
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