The conformational properties of tyramine, an important biologically active molecule, were studied by free jet microwave absorption spectroscopy aided by quantum chemical calculations. Structural assignments were made on the basis of ab initio predicted spectral properties calculated at the MP2/6-31G* level of theory in the minima found in the conformational hypersurface and four conformational species were detected in the jet expansion. The most stable conformers are the folded ones in which the amino hydrogen atoms interact with the aromatic  cloud showing that the conformational properties of tyramine are mainly determined by non bonding interactions.
S. Melandri, A. Maris (2004). Intramolecular hydrogen bonds and conformational properties of biogenic amines: A free-jet microwave study of tyramine. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 6, 2863-2866 [10.1039/b404153d].
Intramolecular hydrogen bonds and conformational properties of biogenic amines: A free-jet microwave study of tyramine
MELANDRI, SONIA;MARIS, ASSIMO
2004
Abstract
The conformational properties of tyramine, an important biologically active molecule, were studied by free jet microwave absorption spectroscopy aided by quantum chemical calculations. Structural assignments were made on the basis of ab initio predicted spectral properties calculated at the MP2/6-31G* level of theory in the minima found in the conformational hypersurface and four conformational species were detected in the jet expansion. The most stable conformers are the folded ones in which the amino hydrogen atoms interact with the aromatic cloud showing that the conformational properties of tyramine are mainly determined by non bonding interactions.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
