期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 17, 期 34, 页码 9264-9278出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201100615
关键词
atoms in molecules; charge density; double bonding; hypervalency; quantum theory; structure determination
资金
- Deutsche Forschungsgemeinschaft [1178]
- DNRF funded Center for Materials Crystallography
- PhD program CaSuS, Catalysis for Sustainable Synthesis
- Land Niedersachsen, Chemetall, Frankfurt
- Volkswagenstiftung
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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