Cation binding effect on hydrogen bonding and the energetics of proton transfer in the system (CH3)3NH+…−OCOH
✍ Scribed by Milan Remko; Klaus Roman Liedl; Bernd Michael Rode
- Book ID
- 113258401
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 706 KB
- Volume
- 336
- Category
- Article
- ISSN
- 0166-1280
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Different schemes are explored for the calculation of the proton transfer process in the hydrogen bonded cation [CH30H \* H NH3]'. Results from ab-initio calculations with the STO-3G, 3-21G and 4-31G basis sets, are compared in search for an efficient reliable scheme to study the potential energy cu
The intermolecular hydrogen bond and proton transfer of the system, acetic acid -pyridine was investigated by means of the semi-empirical PCILO (Perturbative Configuration Interaction using Localised Orbitals) method. A potential curve with a single minimum was found in the 1:l complex of acetic ac