Hydrogen bond dynamics, conformational flexibility and polymorphism in antipsychotics

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dc.contributor.authorPereira, JEMen_AU
dc.contributor.authorEckert, Jen_AU
dc.contributor.authorYu, DHen_AU
dc.contributor.authorMole, RAen_AU
dc.contributor.authorBordallo, HNen_AU
dc.date.accessioned2022-03-03T03:03:22Zen_AU
dc.date.available2022-03-03T03:03:22Zen_AU
dc.date.issued2017-02-03en_AU
dc.date.statistics2021-10-11en_AU
dc.description.abstractThis work is related to the investigation of three different antipsychotics, one of each generation: aripiprazole (C23H27Cl2N3O2), haloperidol (C21H23ClFNO2) and quetiapine hemifumarate (C23H27N3O4S) using a combination of Inelastic Neutron Scattering (INS) and Density Functional Theory (DFT). These substances were selected because their crystalline structure and the concerns related to their polymorphism are somehow known. We report on data obtained using the direct geometry spectrometer PELICAN, located at the Australian Centre for Neutron Scattering (ACNS, formerly the Bragg Institute) at the Australian Nuclear Research and Technology Organisation (ANSTO). Polymorphic transformations and purity of the samples were determined by calorimetric studies, while their structures were verified by X-rays diffraction. Furthermore, the origin of each of the observed modes is supported by theoretical data provided by Density Functional Theory calculations (DFT).en_AU
dc.identifier.citationPereira, J. E. M., Eckert, J., Yu, D., Mole, R., & Bordallo, H. N. (2017). Hydrogen bond dynamics, conformational flexibility and polymorphism in antipsychotics. Poster presented to the 41st Annual Condensed Matter and Materials Meeting, Charles Sturt University, Wagga Wagga, NSW, Australia, 31st January - 3rd February 2017, (pp. 107). Retrieved from: https://physics.org.au/wp-content/uploads/cmm/2017/Wagga_2017_Conference_Handbook.pdfen_AU
dc.identifier.conferenceenddate3 February 2017en_AU
dc.identifier.conferencenameAustralian and New Zealand Institutes of Physics 41st Annual Condensed Matter and Materials Meetingen_AU
dc.identifier.conferenceplaceWagga Wagga, NSWen_AU
dc.identifier.conferencestartdate31 January 2017en_AU
dc.identifier.otherFN4en_AU
dc.identifier.pagination107en_AU
dc.identifier.urihttps://physics.org.au/wp-content/uploads/cmm/2017/Wagga_2017_Conference_Handbook.pdfen_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12875en_AU
dc.language.isoenen_AU
dc.publisherAustralian Institute of Physicsen_AU
dc.subjectCalculation methodsen_AU
dc.subjectCentral nervous system agentsen_AU
dc.subjectCoherent scatteringen_AU
dc.subjectDiffractionen_AU
dc.subjectDrugsen_AU
dc.subjectElementsen_AU
dc.subjectMeasuring instrumentsen_AU
dc.subjectNonmetalsen_AU
dc.subjectPhase transformationsen_AU
dc.subjectScatteringen_AU
dc.subjectSpectrometersen_AU
dc.subjectANSTOen_AU
dc.titleHydrogen bond dynamics, conformational flexibility and polymorphism in antipsychoticsen_AU
dc.typeConference Posteren_AU
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