Study of the Gas-Phase Proton Transfer in Ammonia- Hydrogen Halides in the Presence of Methanol

Jalili, Seifollah and Pangh2, Abdolhakim Study of the Gas-Phase Proton Transfer in Ammonia- Hydrogen Halides in the Presence of Methanol. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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Abstract

The possibility of proton transfer between acid and base subunits in a system plays a crucial role in a wide range of chemical and biological reactions. Hydrogen Halides and Ammonia provide us with a simple, prototypical acid-base pair for studying the proton transfer reactions. It is speculated that gas-phase NH3···HX might exist as an ion pair just as in the polar solution. Theoretical and experimental studies demonstrated that the system exists as a simple hydrogen-bonded system with HX as the proton donor and NH3 as the acceptor rather than an ion pair forms resulting from complete proton transfer. In these reactions, the solvent is expected to assume an important role in facilitating proton transfer. In an aqueous or other polar solvent, ionization of NH3···HX is readily promoted, producing the solvated ionic species (NH4+···X-). The stepwise association of methanol molecule with the gas phase complex can eventually facilitate ionization within the complex, producing the NH4 + ···X··· (CH3OH)n cluster. In this paper, we present the results of high-level ab initio and DFT calculations on NH3···HX···( CH3OH)n clusters for three hydrogen halides HF, HCl, and HBr, with the number of methanol molecules varying from none to three (n=0, 1, 2, 3). The results include equilibrium geometries, binding energies, additive energy, HX vibrational stretching frequencies and dipole moment of complex.

Item Type: Conference or Workshop Item (Paper)
Persian Title: Study of the Gas-Phase Proton Transfer in Ammonia- Hydrogen Halides in the Presence of Methanol
Persian Abstract: -
Subjects: Divisions > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Divisions: Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Subjects > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008
Date Deposited: 17 Jun 2019 04:00
Last Modified: 17 Jun 2019 04:00
URI: http://repository.uma.ac.ir/id/eprint/6747

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