Theoretical Studies of Nuclear Magnetic Resonance Parameters for the Proton-Exchange Pathways in Porphyrin and Porphycene

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 109; no. 18; pp. 4162 - 4171
• Main Authors: Cybulski, Hubert, Pecul, Magdalena, Helgaker, Trygve, Jaszuński, Michał
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 12.05.2005

The nuclear magnetic resonance (NMR) parameters in porphyrin and porphycene have been calculated to investigate their changes during the process of proton exchange, using density-functional theory (DFT) for both the spin−spin coupling constants and the shielding constants. In addition, in calculatio...