13 / 26
Page 67
Notes:
Research & Reviews: Journal of Material Sciences | ISSN: 2321-6212 | Volulme 6
November 07-08, 2018 | Atlanta, USA
Materials Science and Engineering
15
th
International Conference and Exhibition on
Applied Crystallography
3
rd
International Conference on
&
Crystallographic searches for weak interactions: The limitations of data mining
Hans Jorg Schneider
FR Organische Chemie der Universitat des Saarlandes, Germany
T
he oldest and most successful application of data mining in chemistry is without a doubt the use of crystallographic databases. The
common practice is to draw conclusions from the frequency of contacts observed in crystals to the relevance of the underlying
non-covalent interactions.While this strategy has provided a wealth of information on structural data for stronger interactions it can be
misleading in the search of weak interactions. This is illustrated by controversies about the hydrogen bond acceptor quality of organic
fluorine, which culminated in the statement by Dunitz
et al.
, that “Organic Fluorine Hardly Ever Accepts Hydrogen Bonds”, based on
their finding of only 0.6% relevant hits in the CSD. The problem is that weak acceptors such as fluorine are introduced in thousands
of compounds for very different reasons and then rarely can compete with other non-covalent interactions which can dominate in a
given structure. Proposals to limit such situations in crystallographic searches will be presented, including complementary methods
to measure related interaction energies in solution.
ch12hs@rz.uni-sb.deRes. Rev. J Mat. Sci. 2018, Volume 6
DOI: 10.4172/2321-6212-C8-036