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Title: Hydrogen bond dynamics, conformational flexibility and polymorphism in antipsychotics
Authors: Pereira, JEM
Eckert, J
Yu, DH
Mole, RA
Bordallo, HN
Keywords: Inelastic scattering
Density functional method
Crystal structure
X-ray diffraction
Issue Date: 29-Nov-2016
Publisher: Australian Institute of Nuclear Science and Engineering
Citation: Pereira, 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.
Abstract: This 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).
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