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Is there a future for topological analysis in experimental charge‐density research?
Author(s) -
Dittrich Birger
Publication year - 2017
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520617006680
Subject(s) - intermolecular force , intramolecular force , topology (electrical circuits) , perspective (graphical) , charge (physics) , atoms in molecules , topological quantum number , molecule , chemical physics , physics , computer science , artificial intelligence , mathematics , quantum mechanics , combinatorics
Topological analysis using Bader and co‐worker's Atoms in Molecules theory has seen many applications in theoretical chemistry and experimental charge‐density research. A brief overview of successful early developments, establishing topological analysis as a research tool for characterizing intramolecular chemical bonding, is provided. A lack of vision in many `descriptive but not predictive' subsequent studies is discussed. Limitations of topology for providing accurate energetic estimates of intermolecular interaction energies are put into perspective. It is recommended that topological analyses of well understood bonding situations are phased out and are only reported for unusual bonding. Descriptive studies of intermolecular interactions should have a clear research focus.