Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 17, Issue 34, Pages 9264-9278Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201100615
Keywords
atoms in molecules; charge density; double bonding; hypervalency; quantum theory; structure determination
Categories
Funding
- Deutsche Forschungsgemeinschaft [1178]
- DNRF funded Center for Materials Crystallography
- PhD program CaSuS, Catalysis for Sustainable Synthesis
- Land Niedersachsen, Chemetall, Frankfurt
- Volkswagenstiftung
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This paper provides a short introduction to the basics of electron density investigations. The two predominant approaches for the modelling and various interpretations of electron density distributions are presented. Their potential translations into chemical concepts are explained. The focus of the article lies on the deduction of chemical properties from charge density studies in some selected main group compounds. The relationship between the obtained numerical data and commonly accepted simple chemical concepts unfortunately is not always straightforward, and often the chemist relies on heuristic connections rather than rigorously defined ones. This article tries to demonstrate how charge density analyses can shed light on aspects of chemical bonding and reactivity resulting from the determined bonding situation. Sometimes this helps to identify misconceptions and sets the scene for new unconventional synthetic approaches.
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