Ab initio study of proton transfer reactions in the gas phase

Abstract:

Proton transfer plays a key role in a wide range of chemical and biological processes. In this work, two types of gas-phase proton transfer reactions are investigated by high level ab initio calculations. The first involves trimethylamine (Me N) and hydrogen halides (HX). The equilibrium geometries, vibrational frequencies and potential energy surfaces along the proton transfer pathway of a series of Me N-HX systems (X= F, Cl, Br) have been computed at the SCF/6-311++ G (d, p) and MP2/6-311++ G (d, p) levels. The results show a progressive increase in the extent of proton transfer along with the series. Me N-HF is hydrogen-bonded with HF acting as the hydrogen-bond donor and Me N as the acceptor, Me N-HCl is partially ionic with the proton transferred halfway from the acid to the base, and Me N-HBr is a complete ion pair. The second type of reactions involves the molecular clusters NH -HX-(H O …

Año de publicación:

1997

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