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Symmetry/asymmetry of the NHN hydrogen bond in protonated 1,8-bis(dimethylamino)naphthalene.
Autorzy
Rok wydania
2020
Czasopismo
Numer woluminu
12
Strony
1924/1-1924/26
DOI
10.3390/sym12111924
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Streszczenie
Experimental and theoretical results are presented based on vibrational spectra and motional dynamics of 1,8-bis(dimethylamino)naphthalene (DMAN) and its protonated forms (DMANH+ and the DMANH+ HSO4− complex). The studies of these compounds have been performed in the gas phase and solid-state. Spectroscopic investigations were carried out by infrared spectroscopy (IR), Raman, and incoherent inelastic neutron scattering (IINS) experimental methods. Density functional theory (DFT) and Car–Parrinello molecular dynamics (CPMD) methods were applied to support our experimental findings. The fundamental investigations of hydrogen bridge vibrations were accomplished on the basis of isotopic substitutions (NH → ND). Special attention was paid to the bridged proton dynamics in the DMANH+ complex, which was found to be affected by interactions with the HSO4− anion
Słowa kluczowe
IINS, DMAN, proton sponge, intramolecular hydrogen bond, DFT, CPMD
Licencja otwartego dostępu
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Pełny tekst licencji: https://creativecommons.org/licenses/by/3.0/pl/legalcode
Adres publiczny
http://dx.doi.org/10.3390/sym12111924
Strona internetowa wydawcy
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