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DFT Computed Dielectric Response and THz Spectra of Organic Co-Crystals and Their Constituent Components

Department of Chemistry, University of Iowa, Iowa City, IA 52242, USA
Author to whom correspondence should be addressed.
Molecules 2019, 24(5), 959;
Received: 18 January 2019 / Revised: 26 February 2019 / Accepted: 4 March 2019 / Published: 8 March 2019
(This article belongs to the Special Issue Vibrational Probes of Biomolecular Structure and Dynamics)
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Terahertz (THz) spectroscopy has been put forth as a non-contact, analytical probe to characterize the intermolecular interactions of biologically active molecules, specifically as a way to understand, better develop, and use active pharmaceutical ingredients. An obstacle towards fully utilizing this technique as a probe is the need to couple features in the THz regions to specific vibrational modes and interactions. One solution is to use density functional theory (DFT) methods to assign specific vibrational modes to signals in the THz region, coupling atomistic insights to spectral features. Here, we use open source planewave DFT packages that employ ultrasoft pseudopotentials to assess the infrared (IR) response of organic compounds and complex co-crystal formulations in the solid state, with and without dispersion corrections. We compare our DFT computed lattice parameters and vibrational modes to experiment and comment on how to improve the agreement between theory and modeling to allow for THz spectroscopy to be used as an analytical probe in complex biologically relevant systems. View Full-Text
Keywords: DFT-D; co-crystals; crystal packing; dispersion; dielectric response DFT-D; co-crystals; crystal packing; dispersion; dielectric response

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Bennett, J.W.; Raglione, M.E.; Oburn, S.M.; MacGillivray, L.R.; Arnold, M.A.; Mason, S.E. DFT Computed Dielectric Response and THz Spectra of Organic Co-Crystals and Their Constituent Components. Molecules 2019, 24, 959.

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