An NMR crystallography DFT-D approach to analyse the role of intermolecular hydrogen bonding and pi-pi interactions in driving cocrystallisation of indomethacin and nicotinamide
Density functional theory (DFT) calculations using the Perdew-Burke- Ernzerhof (PBE) exchange-correlation functional are presented for a 1:1 cocrystal formed by indomethacin and nicotinamide (IND-NIC) as well as for crystal structures of the individual components. DFT-D approaches which correct the...
| Príomhchruthaitheoirí: | , , , |
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| Formáid: | Journal article |
| Teanga: | English |
| Foilsithe / Cruthaithe: |
2013
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