A theoretical survey on the structures, energetics, and isomerization pathways of the B5O radical

Abstract

Boron-centered radicals have received growing interest. Recently, two groups reported density functional theory investigations (GGA-PW91 and B3LYP) on a hexa-atomic boron-oxide radical, B(5)O, which has led to great discrepancies on the type of low-lying structures. In this article, we not only explore the energetics of doublet and quartet B(5)O isomers at… (More)
DOI: 10.1002/jcc.21652

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