Rep:Mod:acs2014mk1

Year 3 Computational Experiment

Cyclopentdiene dimer

2D molecular structures for the 2 starting diene stereoisomers and the 2 x monoene hydrogenated products were created in ChemDraw 14: File:Acs1.cdxml

For 1: bond stretching = TBD kcal/mol angle bending = TBD kcal/mol stretch bending = TBD kcal/mol TOTAL energy TBD kcal/mol

For 2: bond stretching = 3.54460 kcal/mol angle bending = 30.78303 kcal/mol stretch bending = -2.03738 kcal/mol TOTAL energy 55.38144 kcal/mol