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. Author manuscript; available in PMC: 2019 Apr 20.
Published in final edited form as: J Am Chem Soc. 2018 Dec 28;141(1):262–271. doi: 10.1021/jacs.8b09311

Figure 3.

Figure 3.

C13=C14 isomerization path on S1. (A), (C) and (E) CASPT2//CASSCF/AMBER energy profiles along S1 (green squares) isomerization path of L83Q, WT and W76S/Y179F respectively. S0 (blue diamonds) and S2 (red triangles) profiles along the S1 path are also given. The S1 is computed in terms of a relaxed scan along C12-C13=C14-C15 dihedral angle. The corresponding, computed oscillator strengths are given in Figure S3. (B), (D) and (F) corresponding Mulliken charge variation of the −CH−CH−CH−CH−NH2 moiety of the chromophore of L83Q, WT and W76S/Y179F respectively.