Next Article in Journal
Convenient Synthesis of 6,7,12,13-Tetrahydro-5H-Cyclohepta[2,1-b:3,4-b’]diindole Derivatives Mediated by Hypervalent Iodine (III) Reagent
Next Article in Special Issue
Ethylene Measurements from Sweet Fruits Flowers Using Photoacoustic Spectroscopy
Previous Article in Journal
The Oligomeric State of the Plasma Membrane H+-ATPase from Kluyveromyces lactis
Previous Article in Special Issue
Differentiation between Enamines and Tautomerizable Imines Oxidation Reaction Mechanism using Electron-Vibration-Vibration Two Dimensional Infrared Spectroscopy
Article Menu
Issue 5 (March-1) cover image

Export Article

Open AccessArticle
Molecules 2019, 24(5), 959; https://doi.org/10.3390/molecules24050959

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.
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)
Full-Text   |   PDF [11051 KB, uploaded 8 March 2019]   |  

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. View Full-Text
Keywords: DFT-D; co-crystals; crystal packing; dispersion; dielectric response DFT-D; co-crystals; crystal packing; dispersion; dielectric response
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
SciFeed

Share & Cite This Article

MDPI and ACS Style

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.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top