Journal
NEW JOURNAL OF CHEMISTRY
Volume 32, Issue 8, Pages 1359-1367Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b801180j
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As the bonding in many compounds can be adequantely described using localized, two-centre two-electron bonds. the electronic Structure Of Molecules where such a description is inadequate is often chemically very interesting. Three-centre bond orders provide a useful tool for detecting the presence and analyzing the importance Of multicentre and hypervalent effects. To depict the resulting chemical structures, a graphical device is introduced which constructs the chemical connections ab initio from the electronic Structure. The three-centre, two-electron bonding in a set of electron-deficient boranes and the three-centre, four-electron bonding in a set of electron-rich Xenon fluorides has been analyzed and the approach has been used to test for the Occurrence and importance of pseudo-aromatic, closed-loops in polyoxometalates.
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