## Abstract The variation of atomic charges upon proton transfer in hydrogen bonding complexes of 4โmethylimidazole, in both neutral and protonated cationic forms, and acetate anion, is investigated. These complexes model the histidine (neutral and protonated)โaspartate pair present in active sites
โฆ LIBER โฆ
Comparison between the protonation of atomic hydrogen resulting in hydrogen evolution and in the protonic trapping of photoemitted electrons on gold electrodes
โ Scribed by R. Parsons; G. Picq; P. Vennereau
- Publisher
- Elsevier Science
- Year
- 1984
- Weight
- 341 KB
- Volume
- 181
- Category
- Article
- ISSN
- 0022-0728
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The semi-empirical PCILO (Perturbative Configuration Interaction using Localized Orbitals) method has been used to study intermolecular hydrogen bonding and proton transfer in the acetic acid -imidazole system. The effect of specific hydration on the proton potential functions was investigated (with