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Acta Phys. -Chim. Sin.  2012, Vol. 28 Issue (03): 499-503    DOI: 10.3866/PKU.WHXB201112303
COMMUNICATION     
Correlation between Bond-Length Change and Vibrational Frequency Shift in Hydrogen-Bonded Complexes Revisited
ZHANG Yu, MA Ning, WANG Wei-Zhou
College of Chemistry and Chemical Engineering, Luoyang Normal University, Luoyang 471022, Henan Province, P. R. China
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Abstract  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 good in the hydrogen-bonded complexes studied.

Key wordsHydrogen-bonded complex      Correlation      Bond-length change      Vibrational frequency shift      Density functional theory     
Received: 04 November 2011      Published: 30 December 2011
MSC2000:  O641  
Fund:  

The project was supported by the National Natural Science Foundation of China (21173113), Aid Project for the Leading Young Teachers in Henan Provincial Institutions of Higher Education of China (2010GGJS-166), and Natural Science Foundation of Henan Educational Committee, China (2010A150017, 2011B150024).

Corresponding Authors: WANG Wei-Zhou     E-mail: wzwanglab@yahoo.com
Cite this article:

ZHANG Yu, MA Ning, WANG Wei-Zhou. Correlation between Bond-Length Change and Vibrational Frequency Shift in Hydrogen-Bonded Complexes Revisited. Acta Phys. -Chim. Sin., 2012, 28(03): 499-503.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB201112303     OR     http://www.whxb.pku.edu.cn/Y2012/V28/I03/499

(1) Desiraju, G. R. Angew. Chem. Int. Edit. 2011, 50, 52.  
(2) Arunan, E.; Desiraju, G. R.; Klein, R. A.; Sadlej, J.; Scheiner, S.; Alkorta, I.; Clary, D. C.; Crabtree, R. H.; Dannenberg, J. J.; Hobza, P.; Kjaergaard, H. G.; Legon, A. C.; Mennucci, B.; Nesbitt, D. J. Pure Appl. Chem. 2011, 83, 1619.  
(3) Hobza, P.; Havlas, Z. Chem. Rev. 2000, 100, 4253.  
(4) Li, X.; Liu, L.; Schlegel, H. B. J. Am. Chem. Soc. 2002, 124, 9639.  
(5) McDowell, S. A. C. Buckingham, A. D. J. Am. Chem. Soc. 2005, 127, 15515.  
(6) Lu, P.; Lin, G. Q.; Li, J. C. Theochem 2005, 723, 95.  
(7) Sun, T.;Wang, Y. B. Acta Phys. -Chim. Sin. 2011, 27, 2553. [孙涛, 王一波. 物理化学学报, 2011, 27, 2553.]
(8) Schwabe, T.; Grimme, S. Acc. Chem. Res. 2008, 41, 569.  
(9) Sherrill, C. D. J. Chem. Phys. 2010, 132, 110902.  
(10) Wang,W.; Zhang, Y.; Ji, B.; Tian, A. J. Chem. Phys. 2011, 134, 224303.  
(11) Sándorfy, C. J. Mol. Struct. 2006, 790, 50.  
(12) Frisch, M. J.; Trucks, G.W.; Schlegel H. B.; et al. Gaussian 09, Revision C.01, Gaussian, Inc.,Wallingford CT, 2010.
(13) Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2006, 2, 1009.  
(14) Zhao, Y.; Truhlar, D. G. Acc. Chem. Res. 2008, 41, 157.  
(15) Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215.  
(16) Grimme, S. J. Chem. Phys. 2006, 124, 034108.  
(17) Schwabe, T.; Grimme, S. Phys. Chem. Chem. Phys. 2007, 9, 3397.
(18) Schwabe, T.; Grimme, S. Phys. Chem. Chem. Phys. 2006, 8, 4398.
(19) Pitoňák, M.; Janowski, T.; Neogrády, P.; Pulay, P.; Hobza, P. J. Chem. Theory Comput. 2009, 5, 1761.
(20) Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.  
(21) Zhao, G. J.; Han, K. L. Acc. Chem. Res. 2011, ASAP, doi: 10.1021/ar200135h.
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