Journal article
DFT Computed Dielectric Response and THz Spectra of Organic Co-Crystals and Their Constituent Components
Molecules (Basel, Switzerland), Vol.24(5), p.959
03/08/2019
DOI: 10.3390/molecules24050959
PMCID: PMC6429106
PMID: 30857228
Abstract
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.
Details
- Title: Subtitle
- DFT Computed Dielectric Response and THz Spectra of Organic Co-Crystals and Their Constituent Components
- Creators
- Joseph W Bennett - Department of Chemistry, University of Iowa, Iowa City, IA 52242, USA. joseph-bennett@uiowa.eduMichaella E Raglione - Department of Chemistry, University of Iowa, Iowa City, IA 52242, USA. michaella-raglione@uiowa.eduShalisa M Oburn - Department of Chemistry, University of Iowa, Iowa City, IA 52242, USA. shalisa-oburn@uiowa.eduLeonard R MacGillivray - Department of Chemistry, University of Iowa, Iowa City, IA 52242, USA. len-macgillivray@uiowa.eduMark A Arnold - Department of Chemistry, University of Iowa, Iowa City, IA 52242, USA. mark-arnold@uiowa.eduSara E Mason - Department of Chemistry, University of Iowa, Iowa City, IA 52242, USA. sara-mason@uiowa.edu
- Resource Type
- Journal article
- Publication Details
- Molecules (Basel, Switzerland), Vol.24(5), p.959
- DOI
- 10.3390/molecules24050959
- PMID
- 30857228
- PMCID
- PMC6429106
- NLM abbreviation
- Molecules
- ISSN
- 1420-3049
- eISSN
- 1420-3049
- Publisher
- Switzerland
- Grant note
- ACI-1548562 / National Science Foundation DMR-1708673 / National Science Foundation
- Language
- English
- Date published
- 03/08/2019
- Academic Unit
- Pharmaceutical Sciences and Experimental Therapeutics; Center for Biocatalysis and Bioprocessing; Fraternal Order of Eagles Diabetes Research Center; Chemistry
- Record Identifier
- 9983985986202771
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