Search results for: POLYMORPHS OF OLANZAPINE

• Stability and phase transition investigation of olanzapine polymorphs

  Publication

  • J. Tang
  • Y. Han
  • I. Ali
  • H. Luo
  • A. Nowak
  • J. Li

  - CHEMICAL PHYSICS LETTERS - Year 2021

  We use electrical embedded-fragment QM method with both DFT/ωB97XD/6-31G* and MP2/6-31G* to investigate the phase transformations of olanzapine. Gibbs free energy calculations predict that form I is always the most stable structure and form II is the least stable one, while form IV is more stable than form III below about 200 K but less stable above this temperature, implying a polymorphic phase transformation. This may account...

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