Theoretical separation of inter and intra molecular vibrations in ambroxol hydrochloride

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F22%3A43924426" target="_blank" >RIV/60461373:22340/22:43924426 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical separation of inter and intra molecular vibrations in ambroxol hydrochloride

Popis výsledku v původním jazyce

The crystalline structure and low-energy vibrations of ambroxol hydrochloride (A-HCl)were studied by solid state quantum chemistry calculations. The solid-state densityfunctional theory (ss-DFT), with three different functionals (B3LYP, PBE andPW1PW) suggested the Cc crystallographic group for A-HCl and provide 40vibrational normal modes up to 110 cm−1.The exact differentiation of whether some vibrational mode is unambiguously theintermolecular or the intramolecular mode is not fully possible since all the vibrationalmodes involve movements of all the nuclei of the interacting molecules. Nevertheless,the percentage contribution of the intermolecular motion to the particular vibrationalmode is calculated. Furthermore, the nomenclature for complex vibrational modes issuggested.

Název v anglickém jazyce

Theoretical separation of inter and intra molecular vibrations in ambroxol hydrochloride

Popis výsledku anglicky

The crystalline structure and low-energy vibrations of ambroxol hydrochloride (A-HCl)were studied by solid state quantum chemistry calculations. The solid-state densityfunctional theory (ss-DFT), with three different functionals (B3LYP, PBE andPW1PW) suggested the Cc crystallographic group for A-HCl and provide 40vibrational normal modes up to 110 cm−1.The exact differentiation of whether some vibrational mode is unambiguously theintermolecular or the intramolecular mode is not fully possible since all the vibrationalmodes involve movements of all the nuclei of the interacting molecules. Nevertheless,the percentage contribution of the intermolecular motion to the particular vibrationalmode is calculated. Furthermore, the nomenclature for complex vibrational modes issuggested.

Druh

O - Ostatní výsledky

CEP obor

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OECD FORD obor

10406 - Analytical chemistry

Projekt

<a href="/cs/project/LM2015047" target="_blank" >LM2015047: Česká národní infrastruktura pro biologická data</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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