Journal
CRYSTAL GROWTH & DESIGN
Volume 12, Issue 5, Pages 2169-2172Publisher
AMER CHEMICAL SOC
DOI: 10.1021/cg300358n
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Funding
- National Science Foundation [CHE-1112568]
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We perform the first high-level ab initio calculations (MP2) on crystalline aspirin using a newly developed fragment-based QM/MM method. Contrary to earlier density functional theory predictions, the two polymorphs are virtually degenerate, which is consistent with experimentally observed intergrowth structures. This near-degeneracy arises accidentally from a competition between intramolecular relaxation (form I) and intermolecular hydrogen bonding (form II).
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