Journal
DALTON TRANSACTIONS
Volume 43, Issue 29, Pages 11145-11151Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4dt00251b
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Funding
- Spanish Ministerio de Economia y Competitivida (DGICYT) [CTQ2011-23336]
- ORFEO Conslider-Ingenio [CSD2007-00006]
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Through a series of examples we show how, upon orbital localisation, the outcome of an electronic structure calculation reveals features, such as bonding and oxidation states, which are controversial to grasp by alternative methods. The approach can also be applied to the analysis of reaction mechanisms. Because of the insight it provides in a limited execution time, we believe that this approach, known since the early developments of computational quantum chemistry, could find wider applications in the organometatlic community than it actually has and facilitate communication between computational and experimental chemists.
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