Journal article

Computational Study of the Donor-Acceptor Interactions Underlying the Variable Oxygen Probe

Samuel C Brydon, Benjamin L Harris, Jonathan M White

JOURNAL OF ORGANIC CHEMISTRY | AMER CHEMICAL SOC | Published : 2021

Abstract

The variable oxygen probe (VOP) is a crystallographic technique that has been used to explore the relative donor abilities of various filled orbitals ranging from vicinal lone pairs to polarized heteroatom-carbon bonds, remote π functionalities, and strained carbon-carbon (CC) bonds. In this study, the donor-acceptor interactions which underlie the VOP have been explored in the gas phase using density functional theory on the model systems 1-13 with natural bond orbital analysis of the various donor-acceptor interactions involving both neutral and charged σ* antibonding orbitals as the acceptor probes. Updated values for the VOP slopes of 1-13 were shown to relate qualitatively with the sum ..

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University of Melbourne Researchers

Grants

Awarded by Australian Research Council


Funding Acknowledgements

We thank the Australian Research Council for financial support (DP0770565) and the Australian Government for a Research Training Program (RTP) scholarships to S.B. and B.H. The calculations were performed on the Spartan High Performance Computing (HPC) System hosted by Research Platform Services at the University of Melbourne.