Skip to main content
. Author manuscript; available in PMC: 2013 Nov 13.
Published in final edited form as: J Chem Theory Comput. 2012 Sep 18;8(11):3993–3997. doi: 10.1021/ct300234g

Figure 2.

Figure 2

(a) Lewis scheme of electrocyclization of butadiene. (b) IRC path for electrocyclization of butadiene with ELF-NCI snapshots of reactants, transition state and products. Relative Energy = E-Ereact were Ereact is the energy of the initial state and E the energy of an IRC point.