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Mobilność protonu w mostkach wodorowych wybranych pochodnych zasad Mannicha = Proton mobility in selected hydrogen bridges of Mannich base derivatives.
Autorzy
Rok wydania
2019
Czasopismo
Numer woluminu
73
Strony
179-199
Kolekcja
Język
Polski
Typ publikacji
Artykuł
The bridged proton dynamics has been an object of theoretical investigations in selected aromatic Mannich base-type compounds. Here, we would like to sum-marize results obtained on the basis of Car-Parrinello molecular dynamics (CPMD) and path integral molecular dynamics (PIMD) methods. The simulations were performed in the gas phase (for isolated molecule), in the crystalline phase (based on experimentally measured crystal structures) and in solution (where CCl4 was used as a solvent). Therefore, the environmental influence on the bridged proton dynamics was taken into account during our studies. We mainly focused on time--evolution of metric parameters (interatomic distances) of intramolecular hydrogen bonds analyzing the CPMD and PIMD trajectories. Another aspect of our studies was devoted to the reproduction of spectroscopic parameters based on the CPMD trajectories. Our attention was paid to computations of infrared spectra (IR) using atomic velocity and dipole moments obtained during the CPMD simulations. In addition, the “snapshot-envelope” method was applied to enhance the spectroscopic studies. The review article will close with the discussion of 1D and 2D potential of mean force (pmf ) computed for selected Mannich bases. The computationally obtained results were verified using experimental data available
Wprowadzenie
1. Zastosowanie metody dynamiki Cara-Parrinello (CPMD) i dynamiki molekularnej w formalizmie całek po trajektoriach (PIMD) w badaniach wewnątrzcząsteczkowych wiązań wodo-rowych w wybranych pochodnych zasad Mannicha
2. Potencjał średniej siły (pmf )
Słowa kluczowe
CPMD, PIMD, potential of mean force, intramolecular hydrogen bond, Mannich base derivatives
CPMD, PIMD, potencjał siły średniej, wewnątrzczasteczkowe wiązanie wodorowe,, pochodne zasad Mannicha
Licencja otwartego dostępu
Adres publiczny
https://www.dbc.wroc.pl/dlibra/publication/126715/edition/67030/content?ref=desc
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