Fig. 4: Energy profiles for the trans-cis isomerization in ground and excited electronic states. | Nature Communications

Fig. 4: Energy profiles for the trans-cis isomerization in ground and excited electronic states.

From: Radiationless mechanism of UV deactivation by cuticle phenolics in plants

Fig. 4

a Frontier orbitals of p-coumaric acid and schematic representation of S0 and S1 electronic states computed at wb97XD/6-31 + G(d,p) level. b Solvated (s) model isomerization reaction profile computed at wb97XD (PCM, methanol)/6-31 + G(d,p) level. c Solid phase (sp) model isomerization reaction profile computed at wb97XD/6-31 + G(d,p) level. d Main geometrical features of conical intersections (CI) computed at CASSCF(12,11)/6-31 + G(d) (sp-CI) and CASSCF(12,11)/PCM,methanol/6-31 + G(d) (s-CI) levels.

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