0181552 - UFCH-W 20020184 RIV NL eng J - Článek v odborném periodiku
Špirko, Vladimír - Čejchan, Antonín - Lutchyn, R. - Leszczynski, J.
Dimensionality of the Proton Transfer in the Intramolecular Hydrogen Bond of Formimidol.
Chemical Physics Letters. Roč. 355, - (2002), s. 319-326. ISSN 0009-2614. E-ISSN 1873-4448
Grant CEP: GA AV ČR IAA1010902
Grant ostatní: NSF-CREST(US) 9805465
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: hydrogen bond * formimidol * proton transfer
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.526, rok: 2002

The dimensionality of proton transfer (PT) within the O-H..O intramolecular hydrogen bond of formimidol (O=CH-N=CH-O-H) is examined theoretically. The PT motion is assumed to depend explicitly only on the O-H..O in-plane vibrational coordinates. The remaining in-plane motions are assumed to be adiabatically responding to the PT motion. The corresponding vibrational (PT) energies exhibit sizable dependence on the adiabatic relaxation of the O-C-N and C-N-C angles advocating thus for their explicit consideration in a more quantitative description of the PT motion.
Trvalý link: http://hdl.handle.net/11104/0001905