Related Experiment Video
Updated: Apr 28, 2026

Accessing Valuable Ligand Supports for Transition Metals: A Modified, Intermediate Scale Preparation of 1,2,3,4,5-Pentamethylcyclopentadiene
Published on: March 20, 2017
Nonadiabatic reaction mechanisms of the O((3)P) with cyclopentene
Hongmei Zhao1, Kunhui Liu1, Di Song1
1State Key Laboratory of Molecular Reaction Dynamics, Beijing National Laboratory for Molecular Sciences (BNLMS), Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
Abstract:
The reaction mechanism of the ground state oxygen atom O((3)P) with cyclopentene is investigated theoretically. The triplet and singlet potential energy surfaces are calculated at the CCSD(T)//MP2/6-311G(d,p) level and the minimum energy crossing points (MECPs) between the two surfaces are located by means of the Newton-Lagrange method, from which the complex nonadiabatic reaction pathways are revealed. Based on the theoretical results, the most probable reaction mechanism of O((3)P) with c-C5H8 is described, which agrees with the experimental results nicely, including the condensed phase experiment. At the same time, the newly revealed reaction mechanism clarifies the previous controversial product distribution, and predicts the possible existence of the new enol product, cyclopentenol.
Related Concept Videos
Cycloaddition Reactions: MO Requirements for Photochemical Activation
Cycloaddition Reactions: MO Requirements for Thermal Activation
Photochemical Electrocyclic Reactions: Stereochemistry
Selection Rules: Photochemical Activation
Cycloaddition Reactions: Overview
Thermal and Photochemical Electrocyclic Reactions: Overview
Pericyclic Reactions: Introduction
Pericyclic reactions can be classified into three categories: electrocyclic reactions, cycloaddition reactions, and sigmatropic rearrangements. Electrocyclic reactions and sigmatropic...

![[DPEPhosbcpCu]PF6: A General and Broadly Applicable Copper-Based Photoredox Catalyst](/_next/image?url=https%3A%2F%2Fcloudfront.jove.com%2FCDNSource%2Fteasers%2F59739.jpg&w=3840&q=50)