Theoretical separation of inter and intra molecular vibrations in ambroxol hydrochloride

Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Theoretical separation of inter and intra molecular vibrations in ambroxol hydrochloride
Original language description
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.
Czech name
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Czech description
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Project
<a href="/en/project/LM2015047" target="_blank" >LM2015047: Czech National Infrastructure for Biological Data</a><br>
Continuities
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

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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