A Computational Strategy for Organic Photochemistry

Abstract

Introduction Modeling Photochemical Reactions Aims and Objectives Characterisation of Conical Intersections. “Non-Crossing Rule” and Conical Intersections Conical Intersection Structure An Example: the S1/S0 Conical Intersection of Benzene Practical Computation of Photochemical Reaction Paths Quantum Chemical Methods and Software for Excited State Energy and Gradient Computations Conical Intersection Optimisation Locating Decay Paths from a Conical Intersection Semi-classical Trajectories Mechanistic Organic Photochemistry: Some Case Studies Three-electron Conical Intersections of Conjugated Hydrocarbons. The Conical Intersections of n-π* Excited States. The S1/S0 Conical Intersection of Protonated Schiff Bases Competitive Ground State Relaxation Paths from Conical Intersection Competitive Excited State Photoisomerization Paths Conclusions Acknowledgements