Hydrogen bond dynamics, conformational flexibility and polymorphism in antipsychotics

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Australian Institute of Physics
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. 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).
Calculation methods, Central nervous system agents, Coherent scattering, Diffraction, Drugs, Elements, Measuring instruments, Nonmetals, Phase transformations, Scattering, Spectrometers, ANSTO
Pereira, 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.pdf