Thermodynamic studies of hydrogen bonding and proton transfer between weak acids and bases in nonaqueous solvents as a model for acid-base reactions in proteins
β Scribed by Blatz, Paul E.; Tompkins, Jay A.
- Book ID
- 127238115
- Publisher
- American Chemical Society
- Year
- 1992
- Tongue
- English
- Weight
- 863 KB
- Volume
- 114
- Category
- Article
- ISSN
- 0002-7863
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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
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Whenever hydrogen bonding is involved in molecular recognition, the possibility of a proton transfer from the donor to the acceptor arises. In most cases the pK a of the donor is far enough above the pK a of the conjugate acid of the acceptor for it to be clear that no proton transfer will occur. Ho