Low Energy Vibrations and Crystalline Structure of Ambroxol Hydrochloride by THz Spectroscopy and DFT Calculations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F23%3A43927321" target="_blank" >RIV/60461373:22340/23:43927321 - isvavai.cz</a>
Alternative codes found
RIV/68378271:_____/23:00575459
Result on the web
<a href="https://doi.org/10.1002/slct.202300632" target="_blank" >https://doi.org/10.1002/slct.202300632</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/slct.202300632" target="_blank" >10.1002/slct.202300632</a>

Result language
angličtina
Original language name
Low Energy Vibrations and Crystalline Structure of Ambroxol Hydrochloride by THz Spectroscopy and DFT Calculations
Original language description
The widely used drug ambroxol hydrochloride (A-HCl), was subjected to analysis by terahertz time domain (THz-TDS) spectroscopy and quantum chemistry calculations. The performed X-ray measurement confirmed the C2/c crystallographic group for A-HCl. On the contrary, the presented theoretical calculations, achieved by solid-state density functional theory (ss-DFT), determined the structure in the global minima on potential energy surface which belong to the Cc crystallographic group. In the frame of this symmetric group, the ss-DFT calculations resulted in 40 vibrational normal modes up to wavenumber 110 cm−1. The three different functionals (B3LYP, PBE, and PW1PW) were applied and all of them provided similar results. In the same range of wavenumbers (10–110 cm−1) the THz spectrum was measured at two different temperatures (room and cryogenic). Thanks to the very good correspondence of the experiment and calculations in both position and intensities of the peaks, we were able to analyze each peak from percentage contributions of inter- and intra-molecular movements point of view and trivial nomenclature for such complex normal modes was suggested as well.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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