Non-adiabatic photoisomerization versus photodissociation dynamics of the chiral fluoroethylene derivative (4-methylcyclohexylidene) fluoromethane

The role of πσ* states in the photochemi

The role of πσ* states in the photochemistry of the chiral fluoroethylene derivative (4-methylcyclohexylidene)fluoromethane

✍ Daniel Kinzel; Jesús González-Vázquez; Leticia González 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 557 KB

## Abstract Multiconfigurational ab initio calculations of the excited states and potential energy curves of the chiral fluoroethylene derivative (4‐methylcyclohexylidene)fluoromethane provide evidence that πσ^\*^ states play an important role in the abstraction of HF. We show that more than the gr