title: A theoretical study on the gas-phase protonation of pyridine and phosphinine derivatives.
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.
authors.affiliation: Normandy University, COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesnière, 76821, Mont St Aignan Cedex, France.
authors.forename: François
authors.initials: F
authors.lastname: Zielinski
authors.forename: Vincent
authors.initials: V
authors.lastname: Tognetti
authors.forename: Laurent
authors.initials: L
authors.lastname: Joubert
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