In this HOT article, scientists from Dublin, Ireland have directed their research towards integrating crystal structure analyses with computational (ab initio) modelling methods and exploring the influence and positional influence of different functional groups e.g. N/F/Cl/Br/I atoms, Me/OMe in semi-rigid drug-like molecules on inter- and intramolecular interactions, conformations and solid-state packing.
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Structural systematics and conformational analyses of a 3 × 3 isomer grid of nine N-(tolyl)pyridinecarboxamides and three chlorinated relatives
Pavle Mocilac and John F. Gallagher
CrystEngComm, 2011, Advance Article
DOI: 10.1039/C1CE05169E
