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Intramolecular Proton Transfer in Calixphyrin Derivatives
- 1.0343343 - ÚOCHB 2011 RIV US eng J - Journal Article
Horníček, Jan - Dvořáková, H. - Bouř, Petr
Intramolecular Proton Transfer in Calixphyrin Derivatives.
Journal of Physical Chemistry A. Roč. 114, č. 10 (2010), s. 3649-3654. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702
Institutional research plan: CEZ:AV0Z40550506
Keywords : porphyrins * calixphyrin * hydrogen transfer * potential energy surface
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.732, year: 2010
The intramolecular motion of the internal acidic hydrogen atoms in calixphyrin compounds was studied using quantum chemical methods. Generalized coordinates were used to reduce the dimension of the problem. Calculated transition energy barriers agreed with NMR data.
Permanent Link: http://hdl.handle.net/11104/0005910
Number of the records: 1