Hydrogen bond dynamics, conformational flexibility and polymorphism in antipsychotics

Simple item page
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.accessioned2021-10-26T21:49:08Zen_AU
dc.date.available2021-10-26T21:49:08Zen_AU
dc.date.issued2016-11-29en_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 [1]. 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. (2016). Hydrogen bond dynamics, conformational flexibility and polymorphism in antipsychotics. Paper presented at 13th AINSE-ANBUG Neutron Scattering Symposium, Sydney, NSW, Australia, 29-30 November 2016, (pp. 16).en_AU
dc.identifier.conferenceenddate30 November 2016en_AU
dc.identifier.conferencename13th AINSE-ANBUG Neutron Scattering Symposiumen_AU
dc.identifier.conferenceplaceSydney, New South Walesen_AU
dc.identifier.conferencestartdate29 November 2016en_AU
dc.identifier.pagination16en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12100en_AU
dc.language.isoenen_AU
dc.publisherAustralian Institute of Nuclear Science and Engineeringen_AU
dc.subjectInelastic scatteringen_AU
dc.subjectDensity functional methoden_AU
dc.subjectCrystal structureen_AU
dc.subjectANSTOen_AU
dc.subjectX-ray diffractionen_AU
dc.subjectCalorimetryen_AU
dc.titleHydrogen bond dynamics, conformational flexibility and polymorphism in antipsychoticsen_AU
dc.typeConference Abstracten_AU
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Abstract_Handbook_v2(1).pdf
Size:
1.87 MB
Format:
Adobe Portable Document Format
Description:
Download
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
1.63 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Conference Publications