Exposing Key Vibrational Contributions to Properties of Organic Molecular Solids with High Signal, Low Frequency Neutron Spectroscopy and Ab Initio Simulations

Anup Pandey, Ada Sedova, Luke L. Daemen, Yongqiang Cheng, Anibal J. Ramirez-Cuesta

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Stability and response of supramolecular forms is important to many areas in materials science, and contributions from vibrations can be crucial. We have collected the first spectra of organic molecular crystals and polymorphic cocrystals using the next-generation, high-signal VISION spectrometer in the far-infrared (FIR) and mid-infrared (MIR) range. Unambiguously different spectral signatures were found for carbamazepine and two polymorphs of the carbamazepine-saccharin cocrystal, including numerous modes undetectable with optical methods. For FIR-range frequencies, in addition to correct calculation of peak positions, accurate line-shape features were reproducible by simulation using ab initio vibrational calculations. High confidence spectral assignments and thermochemical information for this region are thus expected, and a benchmark for vibrational ab initio calculations is provided, creating a significant addition to methods used in investigation and design of organic materials.

Original languageEnglish
Pages (from-to)4815-4821
Number of pages7
JournalCrystal Growth and Design
Volume18
Issue number9
DOIs
StatePublished - Sep 5 2018

Funding

*E-mail: [email protected]. *E-mail: [email protected]. ORCID Ada Sedova: 0000-0002-8233-3057 Author Contributions This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/ downloads/doe-public-access-plan). Author Contributions §Anup Pandey and Ada Sedova contributed equally and are listed alphabetically. Notes The authors declare no competing financial interest.

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