A Procedure For Computing Hydrocarbon Strain Energies Using Computational Group Equivalents, With Application To 66 Molecules

Authors

Paul R. Rablen, Swarthmore CollegeFollow

Document Type

Article

Publication Date

2020

Published In

Chemistry

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.

Keywords

strain, strain energy, group equivalents, strained hydrocarbons, calculated strain, quadricyclane, cubane, prismane, fenestranes, propellanes, spiroalkanes

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Comments

This work is freely available under a Creative Commons license.

Recommended Citation

Paul R. Rablen. (2020). "A Procedure For Computing Hydrocarbon Strain Energies Using Computational Group Equivalents, With Application To 66 Molecules". Chemistry. Volume 2, Issue 2. 347-360. DOI: 10.3390/chemistry2020022
https://works.swarthmore.edu/fac-chemistry/252