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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/68378271:_____/23:00575459

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

ChemistrySelect

ISSN

2365-6549

e-ISSN

2365-6549

Svazek periodika

8

Číslo periodika v rámci svazku

33

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

21

Strana od-do

—

Kód UT WoS článku

001055781000001

EID výsledku v databázi Scopus

2-s2.0-85169538645