Photochemically Induced 1,3‐Butadiene Ring‐Closure from the Topological Analysis of the Electron Localization Function Viewpoint
Cristian Guerra, Leandro Ayarde‐Henríquez, Mario Duque‐Noreña, Eduardo Chamorro
Abstract
Abstract The electronic rearrangement featuring the photochemically‐induced 1,3‐ cis ‐butadiene is discussed within a bonding evolution theory (BET) perspective based on the topological analysis of the electron localization function and Thom's catastrophe theory. The process involves the vertical singlet‐singlet excitation S 0 →S 2 , and the subsequent deactivation implying the S 2 /S 1 and S 1 /S 0 conical intersection regions. BET results reveal that the new CC bond is finally formed on the S 0 surface, as also recently found in the photochemical addition of two ethylenes [Phys. Chem. Chem. Phys. 23, 20598, (2021)].
Topics & Concepts
Conical intersectionSinglet stateChemistryTopology (electrical circuits)Ring (chemistry)Electron localization functionClosure (psychology)Singlet oxygenExcitationPhotochemistryElectronConical surfaceElectronic structureMolecular physicsComputational chemistryPhysicsAtomic physicsMaterials scienceMoleculeQuantum mechanicsMathematicsExcited stateMarket economyEconomicsComposite materialOxygenCombinatoricsOrganic chemistryOrganic Chemistry Cycloaddition ReactionsPhotochromic and Fluorescence ChemistryChemistry and Chemical Engineering