Repozytorium
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Kolekcje
Inne
The influence of the OHO angle on the proton valency in inter- and intra-molecular hydrogen bonds.
Autorzy
Rok wydania
2010
Czasopismo
Journal of Molecular Structure
Numer woluminu
968
Strony
48-51
DOI
10.1016/j.molstruc.2010.01.018
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The influence of the OHO angle in the hydrogen bond on the potential-energy surface has been studied. The OHO angle has been artificially changed from 140° to 180° to study the influence of the angle on the location of the energy minimum relative to QMRC, the minimum energy reaction path, and BORC, the bond-order reaction path. In the intermolecular hydrogen bond QMRC and BORC are identical, independent on the OHO angle. The intramolecular hydrogen bond is very sensitive to a change in the OHO angle. The agreement between the theoretical results is confirmed by available experimental neutron data.
Słowa kluczowe
Hydrogen bond, Potential-energy surface, Bond-order reaction path
Adres publiczny
https://doi.org/10.1016/j.molstruc.2010.01.018
Strona internetowa wydawcy
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