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X―H···Y(Y为电子供体)型氢键形成时,X―H键长伸长或缩短与相应的X―H伸缩振动频率红移或蓝移存在较强的相关性,这也是氢键光谱检测和研究的基础.但是,最近的理论研究却推翻了这一观点,认为X―H键长变化和相应的X―H伸缩振动频率移动在有些氢键体系中并不存在相关性(McDowell,S.A.C.;Buckingham,A.D.J.Am.Chem.Soc.2005,127,15515.).本文中,我们采用更为可信的计算方法,对这一问题进行再研究.结果表明是错误的计算方法导致了McDowell和Buckingham得出错误的结论.在McDowell和Buckingham所研究的氢键体系中,X―H键长变化和相应的X―H伸缩振动频率移动仍存在较强的相关性.
X-H · Y (Y electron donor) type hydrogen bond formation, X-H bond length elongation or shortening and the corresponding X-H stretching vibration frequency redshift or blue shift there is a strong correlation, This is also the basis for the detection and study of hydrogen bonding spectroscopy, but recent theoretical studies have contradicted this notion that the X-H bond length shift and the corresponding X-H stretching vibration frequency shift do not exist in some hydrogen bond systems Correlation (McDowell, SAC; Buckingham, ADJ Am. Chem. Soc. 2005, 127, 15515.) In this paper, we use a more credible calculation to re-examine this issue. The calculation method leads to the conclusion that McDowell and Buckingham come to the wrong conclusion. In the hydrogen bond system studied by McDowell and Buckingham, there is still a strong correlation between the X-H bond length shift and the corresponding X-H stretching vibration frequency shift.