Citation: ZHANG Yu, MA Ning, WANG Wei-Zhou. Correlation between Bond-Length Change and Vibrational Frequency Shift in Hydrogen-Bonded Complexes Revisited[J]. Acta Physico-Chimica Sinica, ;2012, 28(03): 499-503. doi: 10.3866/PKU.WHXB201112303 shu

Correlation between Bond-Length Change and Vibrational Frequency Shift in Hydrogen-Bonded Complexes Revisited

1.
College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471022, Henan Province, P. R. China

Received Date: 4 November 2011
Available Online: 30 December 2011
Fund Project: 国家自然科学基金(21173113) (21173113) 河南省高等学校青年骨干教师资助计划项目(2010GGJS-166) (2010GGJS-166)河南省教育厅自然科学研究计划项目(2010A150017, 2011B150024)资助 (2010A150017, 2011B150024)

The correlation between the X―H bond-length change and the corresponding X―H stretching frequency shift upon X ―H···Y (Y is an electron donor) hydrogen bond formation is the basis for the spectroscopic detection and investigation of the hydrogen bond. However, this view has been questioned in a recent report, suggesting that the widely accepted correlation between the bond-length change and the frequency shift in hydrogen-bonded complexes is unreliable (McDowell, S. A. C.; Buckingham, A. D. J. Am. Chem. Soc. 2005, 127, 15515.). In this work, several robust computational methods have been used to investigate this issue. The results clearly show that a computational artifact leads to the conclusion incorrectly reported by McDowell and Buckingham and that the correlation between the X―H bond-length change and the corresponding X―H stretching frequency shift is still very od in the hydrogen-bonded complexes studied.
- Hydrogen-bonded complex,
- Correlation,
- Bond-length change,
- Vibrational frequency shift,
- Density functional theory
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