Intramolecular hydrogen bonds and conformational properties of biogenic amines: A free-jet microwave study of tyramine

被引:34
作者
Melandri, S [1 ]
Maris, A [1 ]
机构
[1] Dipartimento Chim G Ciamician, I-40126 Bologna, Italy
关键词
D O I
10.1039/b404153d
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 pi cloud showing that the conformational properties of tyramine are mainly determined by non-bonding interactions.
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页码:2863 / 2866
页数:4
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