A Procedure for Computing Hydrocarbon Strain Energies Using Computational Group Equivalents, with Application to 66 Molecules †
Paul R. Rablen
Abstract
A method is presented for the direct computation of hydrocarbon strain energies using computational group equivalents. Parameters are provided at several high levels of electronic structure theory: W1BD, G-4, CBS-APNO, CBS-QB3, and M062X/6-31+G(2df,p). As an illustration of the procedure, strain energies are computed for 66 hydrocarbons, most of them highly strained.
Topics & Concepts
Strain (injury)HydrocarbonComputationGroup (periodic table)EquivalentStrain energyComputational chemistryComputer scienceChemistryMathematicsPhysicsThermodynamicsAlgorithmFinite element methodOrganic chemistryBiologyAnatomyBiochemistryAdvanced Chemical Physics StudiesChemical Thermodynamics and Molecular StructureCrystallography and molecular interactions