Premium
Structure de l'ion fluoronium FH 2 + et chemin de la protonation du fluorure d'hydrogene
Author(s) -
Leibovici Claude
Publication year - 1974
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080206
Subject(s) - chemistry , protonation , basis set , ion , proton , gaussian , solvation , valence (chemistry) , proton affinity , bent molecular geometry , computational chemistry , atomic physics , physics , density functional theory , organic chemistry , quantum mechanics
The structure of the ion FH 2 +is investigated on the basis of semiempirical ( INDO ) and nonempirical (extended gaussian basis set) calculations. In agreement with experiment, both methods predict that, when going from FH to FH 2 + , there is a lengthening of the FH bond; also in agreement with infrared analysis, the calculations indicate a bent structure for the fluoronium ion (valence angle at about 120°). The analysis of the FH protonation path reveals the existence of a potential barrier which is exclusively produced by solvation effects; the dependence of the proton affinity of FH on the dielectric constant of the reaction medium is also discussed.