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dc.contributor.authorRuggiero, MT
dc.contributor.authorSutton, JJ
dc.contributor.authorFraser-Miller, SJ
dc.contributor.authorZaczek, Adam
dc.contributor.authorKorter, TM
dc.contributor.authorGordon, KC
dc.contributor.authorZeitler, Axel
dc.date.accessioned2018-12-05T00:30:59Z
dc.date.available2018-12-05T00:30:59Z
dc.date.issued2018-11
dc.identifier.issn1528-7483
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/286318
dc.description.abstractThe two major polymorphs of the active pharmaceutical ingredient indomethacin were studied using a combination of experimental low-frequency vibrational spectroscopies, theoretical solid-state density functional theory and ab initio molecular dynamics calculations. The results enable a complete spectral assignment of the low-frequency IR and Raman spectra, and yield new insight into the energetic and dynamical factors present within the solids to be understood. Ultimately, these results are used to rationalize the thermodynamic properties of the two crystals, which result in a contradiction to the long-held belief that the γ-form is the more stable polymorph at ambient conditions due to its predominant abundance. Overall, the study highlights the combined role that molecular conformation, bulk packing arrangement, and intermolecular forces have on the ultimate properties of pharmaceutical crystals, and the need for detailed analyses into all of these effects in order to predict the properties of materials.
dc.publisherAmerican Chemical Society (ACS)
dc.titleRevisiting the Thermodynamic Stability of Indomethacin Polymorphs with Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations
dc.typeArticle
prism.endingPage6520
prism.issueIdentifier11
prism.publicationDate2018
prism.publicationNameCrystal Growth and Design
prism.startingPage6513
prism.volume18
dc.identifier.doi10.17863/CAM.33628
dcterms.dateAccepted2018-10-05
rioxxterms.versionofrecord10.1021/acs.cgd.8b00623
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.licenseref.startdate2018-11-07
dc.contributor.orcidRuggiero, MT [0000-0003-1848-2565]
dc.contributor.orcidZaczek, Adam [0000-0002-0574-8507]
dc.contributor.orcidKorter, TM [0000-0002-0398-5680]
dc.contributor.orcidZeitler, Axel [0000-0002-4958-0582]
dc.identifier.eissn1528-7505
rioxxterms.typeJournal Article/Review
pubs.funder-project-idEPSRC (1198)
cam.issuedOnline2018-10-08
rioxxterms.freetoread.startdate2019-10-08


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