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- Title
A theoretical study on the gas-phase protonation of pyridine and phosphinine derivatives.
- Authors
Zielinski, François; Tognetti, Vincent; Joubert, Laurent
- Abstract
In this paper, we study the protonation of pyridine and phosphinine derivatives. In particular, the geometries, the amount of charge transfer, and the nature of the created N-H and P-H bonds are discussed, underlying the fundamental differences between the phosphorus and the nitrogen atoms as proton acceptors. Conceptual density functional theory and Bader's quantum theory of atoms-in-molecules are notably used to rationalize these trends and to predict the overall energies of these prototype gas-phase acid-base reactions.
- Subjects
GAS phase reactions; PROTON transfer reactions; PYRIDINE; PHOSPHORINE; CHEMICAL derivatives; HYDROGEN bonding; ACID-base chemistry; DENSITY functional theory
- Publication
Journal of Molecular Modeling, 2013, Vol 19, Issue 9, p4049
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-013-1925-6