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A Procedure for Computing Hydrocarbon Strain Energies Using Computational Group Equivalents, with Application to 66 Molecules

Department of Chemistry and Biochemistry, Swarthmore College, Swarthmore, PA 19081, USA
Dedication: This paper is dedicated to Professor Bernd Giese on the occasion of his 80th birthday. It was a pleasure and an honor to work with you on the question of electron conduction in peptides a few years ago.
Chemistry 2020, 2(2), 347-360; https://doi.org/10.3390/chemistry2020022
Received: 4 April 2020 / Revised: 26 April 2020 / Accepted: 27 April 2020 / Published: 30 April 2020
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. View Full-Text
Keywords: strain; strain energy; group equivalents; strained hydrocarbons; calculated strain; quadricyclane; cubane; prismane; fenestranes; propellanes; spiroalkanes strain; strain energy; group equivalents; strained hydrocarbons; calculated strain; quadricyclane; cubane; prismane; fenestranes; propellanes; spiroalkanes
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MDPI and ACS Style

Rablen, P.R. A Procedure for Computing Hydrocarbon Strain Energies Using Computational Group Equivalents, with Application to 66 Molecules . Chemistry 2020, 2, 347-360.

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