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Inne
Topological aspects of protonation and hydrogen bonding: the dihydrogen bond case.
Autorzy
Rok wydania
2000
Czasopismo
Journal of Molecular Structure
Numer woluminu
555
Strony
75-84
DOI
10.1016/S0022-2860(00)00589-5
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The topological theory of the chemical bond suggests that the favored protonation site of a molecule satisfies a least topological change principle. This generally means that the numbers of basins in the neutral and protonated species are equal. If the molecule has one or more lone pair the protonation takes place in a mono-synaptic basin yielding the formation of a covalent bond B–H. This process is named covalent protonation accordingly. In the case of hydrides, MHn, the conservation of the number of basins implies the formation of a complex involving MHn−1+ and H2. It is proposed to name this process as predissociative protonation. The conventional hydrogen bond A–H⋯B can be considered as the initial step of a proton transfer reaction leading to the covalent protonation BH+, whereas the dihydrogen bond, A–H⋯H–M, corresponds to the predissociative protonation. This hypothesis has been investigated on systems involving LiH, BeH2, BH3, CH4 and BH3NH3 as proton acceptor.
Słowa kluczowe
Dihydrogen bond, Topological theory, Protonation/deprotonation reactions
Adres publiczny
https://doi.org/10.1016/S0022-2860(00)00589-5
Strona internetowa wydawcy
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