IR spectral and theoretical characterization of intramolecular hydrogen bonds closing five-membered rings

文献情報

出版日 2001-07-06

DOI 10.1039/B102464G

インパクトファクター 3.676

著者

Hanna Rostkowska, Maciej J. Nowak, Leszek Lapinski, Ludwik Adamowicz

原文を見る

要旨

A series of molecules with a common structural feature of a five-membered quasi-ring closed by an intramolecular hydrogen bond OH···OC interaction has been studied. In the series the compounds differ by the size of the main-ring which varies from 4 to 7 atoms. The molecules were isolated in low-temperature matrices and investigated by IR spectroscopy. The strength of the OH···OC interaction, depending on the size of the main ring, was spectroscopically revealed by the position of the infrared bands due to the stretching and torsional vibrations of the OH group. All the intermediate cases from very weak hydrogen-bond-like interaction to medium strength hydrogen bonding were observed, indicating that the strict boundary between the cases “hydrogen bond” and “no hydrogen bond” does not exist. This experimental conclusion is supported by theoretical calculations, performed at HF/6-31++G**, MP2/6-31 + G* and DFT(B3LYP)/6-31++G** levels.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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