Related Experiment Video
Updated: Jun 7, 2026

Photogeneration of N-Heterocyclic Carbenes: Application in Photoinduced Ring-Opening Metathesis Polymerization
Published on: November 29, 2018
Theoretical study of photoinduced ring-opening in furan
E V Gromov1, A B Trofimov, F Gatti
1Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany. evgeniy.gromov@pci.uni-heidelberg.de
Abstract:
The potential energy surfaces (PESs) of the two lowest excited singlet states of furan [correlating with the Rydberg (1)A(2)(3s) and valence (1)B(2)(V) states at the C(2v) ground-state molecular configuration] have been studied in some detail with regard to the photoinduced ring-opening reaction. The surfaces have been characterized in terms of their stationary points and points of minimum energy conical intersections along the ring-opening pathway. The optimization of the geometrical parameters has been performed with the equation of motion coupled cluster singles and doubles method. The ab initio PESs have been modeled by energy grids and Taylor series. The resulting 11-dimensional PESs reproduce the ab initio results to a good accuracy and can be used in dynamical calculations.
Related Concept Videos
Photochemical Electrocyclic Reactions: Stereochemistry
Selection Rules: Photochemical Activation
UV–Vis Spectroscopy: Woodward–Fieser Rules
Acid-Catalyzed Ring-Opening of Epoxides
Thermal and Photochemical Electrocyclic Reactions: Overview
Base-Catalyzed Ring-Opening of Epoxides
Cycloaddition Reactions: MO Requirements for Photochemical Activation

