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The Electron Localizability Indicator from X‐Ray Diffraction Data—A First Application to a Series of Epoxide Derivatives
Author(s) -
Grabowsky Simon,
Jayatilaka Dylan,
Mebs Stefan,
Luger Peter
Publication year - 2010
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201002061
Subject(s) - series (stratigraphy) , substituent , diffraction , electron , x ray , molecule , crystallography , extension (predicate logic) , ring (chemistry) , epoxide , computer science , chemistry , materials science , physics , stereochemistry , organic chemistry , optics , biology , nuclear physics , paleontology , programming language , catalysis
No longer hidden! An extension of the capabilities of the X‐ray diffraction experiment is introduced. Locations of electron pairs within a molecule can be measured and made visible (see figure). This is demonstrated on a series of epoxides, for which ring strain, crystal, and substituent effects can be quantified. Comparison with experimental and theoretical electron‐density analyses shows the advantages of the new method.