Variations of Tautomeric Preferences in Histamine Monocation-Ab initio Studies for "Essential" and "Scorpio" Conformations from the Gas Phase to Aqueous Solution

• Autorzy: Darowska M. , Raczyńska E. D.
• Języki publikacji: EN

Abstrakty

EN

The polarizable continuum model (PCM) for geometries optimized at the RHF/6-31G* was applied to study the variations of the tautomeric preferences in the histamine monocation from the gas phase to aqueous solution. Seven solvents of different polarities (from cyclohexane to water) were chosen and calculations performed. A change of the tautomeric preference takes place already in apolar solvents containing heteroatoms. The ring N-aza protonated form (ImH+) is only favoured in the gas phase and cyclohexane,oe benzene, CCl4. The chain N-amino protonated form (AmH+-T1) predominates in other solvents: CHCl3, THF, acetone, water.

Słowa kluczowe

EN

histamine monocation; relative energies; solvation effects; ab initio calculations

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2002
• Tom: Vol. 76 / nr 7
• Strony: 1027--1035
• Opis fizyczny: Bibliogr. 23 poz., rys.

Twórcy

autor

Darowska M.

• Department of Chemistry, Agricultural University, ul. Nowoursynowska 159c, 02-776 Warszawa, Poland

autor

Raczyńska E. D.

• Department of Chemistry, Agricultural University, ul. Nowoursynowska 159c, 02-776 Warszawa, Poland

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