Evidence for Gas-Phase Hydrogen-Bonded Complexes of the Form [CH3+/CH3OH] and [CH3+/CH3OCH3]

Autor:	D. Tholmann, G. K. Koyanagi, Terry B. McMahon, H. E. Audier
Rok vydání:	1996
Předmět:	Chemical ionization Hydrogen Chemistry General Engineering chemistry.chemical_element Ion source Dissociation (chemistry) Ion Crystallography Ab initio quantum chemistry methods Covalent bond Computational chemistry Potential energy surface Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry. 100:8220-8223
ISSN:	1541-5740 0022-3654
DOI:	10.1021/jp952174m
Popis:	Studies of unimolecular dissociation (MIKES) of ions formed in a chemical ionization ion source show that under CI conditions, the reaction of CH3+ with CH3OH or CH3OCH3 leads to the covalent structures (CH3)2OH+ or (CH3)3O+. In contrast a FT-ICR study indicates that these reactions lead either to covalent structures by C−O bond formation and to [CH3+/CH3OH] or [CH3+/CH3OCH3] ion−neutral complexes. Ab initio calculations confirm that such complexes correspond to minima on the potential energy surface. Their geometries correspond to a species in which a hydrogen of the CH3+ cation is weakly bonded to the oxygen of the neutral. The interaction energies are ∼20 kcal/mol.
Databáze:	OpenAIRE
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