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Publication Detail
Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Braun DE, Karamertzanis PG, Price SL
  • Publisher:
    ROYAL SOC CHEMISTRY
  • Publication date:
    2011
  • Pagination:
    5443, 5445
  • Journal:
    CHEM COMMUN
  • Volume:
    47
  • Issue:
    19
  • Print ISSN:
    1359-7345
  • Language:
    EN
  • Keywords:
    ENERGY LANDSCAPES, STOICHIOMETRY, POLYMORPHISM, COCRYSTALS, MOLECULES, ISOMERS
  • Addresses:
    Braun, DE
    UCL
    Dept Chem
    London
    WC1H 0AJ
    England
Abstract
A study of two dihydroxybenzoic acid isomers shows that computational methods can be used to predict hydrate formation, the compound : water ratio and hydrate crystal structures. The calculations also help identify a novel hydrate found in the solid form screening that validates this study.
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