## Abstract The variation of atomic charges upon proton transfer in hydrogen bonding complexes of 4‐methylimidazole, in both neutral and protonated cationic forms, and acetate anion, is investigated. These complexes model the histidine (neutral and protonated)–aspartate pair present in active sites
✦ LIBER ✦
Environmental effects on proton transfer in a strong hydrogen bond dimer: The 4-methyl-imidazole-aspartate case
✍ Scribed by G�mez, Pedro C.; Pacios, Luis F.
- Book ID
- 118243259
- Publisher
- Royal Society of Chemistry
- Year
- 2005
- Tongue
- English
- Weight
- 665 KB
- Volume
- 7
- Category
- Article
- ISSN
- 1463-9076
- DOI
- 10.1039/b416104a
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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