The Proton Localization in solid 2-(N-Diethylamino-N-oxomethyl)-4,6-dichlorophenol by Quantum Mechanical Calculations

• Autorzy: Koll A. , Janski J. , Mavri J.
• Języki publikacji: EN

Abstrakty

EN

One-dimensional proton potentials for O-H stretching are calculated for 2-(N-diethylamino- N-oxomethyl)-4,6-dichlorophenol, forming very short (2.400(5) A) intramolecular O...H…O hydrogen bond. The calculated O-H bond length at different level of theory are compared with neutron diffraction data. The comparison of experimental IR spectra with calculated anharmonic (OH) band positions is performed. The problems of the basis set and appropriate structure selection as well as the role of surroundings are discussed.

Słowa kluczowe

EN

Mannich base N-oxide; proton localization; anharmonicity

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2002
• Tom: Vol. 76 / nr 2-3
• Strony: 471--481
• Opis fizyczny: Bibliogr. 23 poz., rys.

Twórcy

autor

Koll A.

• Faculty of Chemistry, University of Wrocław, 14 F. Joliot-Curie str., 50-383 Wrocław, Poland

autor

Janski J.

• Faculty of Chemistry, University of Wrocław, 14 F. Joliot-Curie str., 50-383 Wrocław, Poland

autor

Mavri J.

• National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, Slovenia

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