On the correlation between bond-length change and vibrational frequency shift in hydrogen-bonded complexes: A computational study of Y⋯HCl dimers (Y = N2, CO, BF)

Journal of the American Chemical Society

Volumn 127, Issue 44, 2005, Pages 15515-15520

  McDowell, Sean A C ^a,b   Buckingham, A David ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY OF THE WEST INDIES   (Jamaica)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; COMPUTATION THEORY; FLOW INTERACTIONS; MONOMERS; PERTURBATION TECHNIQUES;

FREQUENCY SHIFT; HARMONIC VIBRATIONAL FREQUENCY SHIFT; ISOELECTRONIC; ISOLATED MONOMERS;

HYDROGEN BONDS;

BORON DERIVATIVE; CARBON MONOXIDE; DIMER; FLUORINE DERIVATIVE; HYDROCHLORIC ACID; YTTRIUM;

AB INITIO CALCULATION; ARTICLE; CHEMICAL BOND; COMPLEX FORMATION; CORRELATION ANALYSIS; HYDROGEN BOND; MOLECULAR MODEL; THEORY; VIBRATION;

EID: 27644459160     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0543651     Document Type: Article

References (33)

1. Jeffrey, G. A. An Introduction to Hydrogen Bonding; Oxford University Press: New York: 1997.
2. Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bond; Oxford University Press: Oxford: 1999.
3. Scheiner, S. Hydrogen Bonding; Oxford University Press: New York, 1997.
4. Ratajczak, H. J. Phys. Chem. 1972, 76, 3000.
5. Stone, A. J.; Fowler, P. W.; Buckingham, A. D. J. Chem. Phys. 1997, 107, 1030.
6. Allerhand, A.; Schleyer, P. v. R. J. Am. Chem. Soc. 1963, 85, 1715.
7. Matsuura, H.; Yoshida, H.; Hieda, M.; Yamanaka, S.-Y.; Harada, T.; Shin-Ya, K.; Ohno, K. J. Am. Chem. Soc. 2003, 125, 13910.
8. Hobza, P.; Havlas, Z. Theor. Chem. Acc. 2002, 108, 325 and references contained therein.
9. Hobza, P.; Havlas, Z. Chem. Rev. 2000, 100, 4253 and references contained therein.
10. Gu, Y. L.; Kar, T.; Scheiner, S. J. Am. Chem. Soc. 1999, 121, 9411.
11. Scheiner, S.; Kar, T.; Gu, Y. L. J. Biol. Chem. 2001, 276, 9832.
12. Scheiner, S.; Kar, T. J. Phys. Chem. A 2002, 106, 1784.
13. McDowell, S. A. C. Phys. Chem. Chem. Phys. 2003, 5, 808.
14. McDowell, S. A. C. J. Chem. Phys. 2003, 119, 3711.
15. McDowell, S. A. C.; Buckingham, A. D. Spectrochim. Acta, Part A 2005, 67, 1603.
16. Herrebout, W. A.; Delanoye, S. N.; van der Veken, B. J. J. Phys. Chem. A 2004, 108, 6059.
17. Hermansson, K. J. Phys. Chem. A 2002, 106, 4695.
18. Pejov, L.; Hermansson, K. J. Chem. Phys. 2002, 106, 4695.
19. Li, X.; Liu, L.; Schlegel, H. B. J. Am. Chem. Soc. 2002, 124, 9639.
20. Alabugin, I. V.; Manoharan, M.; Peabody, S.; Weinhold, F. J. Am. Chem. Soc. 2003, 125, 5973.
21. Wang, J.-T.; Feng, Y.; Liu, L.; Li, X.-S.; Guo, Q.-X. Chem. Lett. 2003, 32, 746.
22. Wang, J.-T.; Feng, Y.; Liu, L.; Li, X.-S.; Guo, Q.-X. Chin. J. Chem. 2004, 22, 642.
23. Lu, P.; Lin, G.-Q.; Li, J.-C. THEOCHEM 2005, 723, 95.
24. Inagaki, S.; Takeuchi, T. Chem. Lett. 2005, 34, 750.
25. Buckingham, A. D. Proc. R. Soc. London, Ser. A 1958, 248, 169.
26. Buckingham, A. D. Proc. R. Soc. London, Ser. A 1960, 255, 32.
27. Buckingham, A. D. Trans. Faraday. Soc. 1960, 56, 753.
28. Zierkiewicz, W.; Jurecka, P.; Hobza, P. ChemPhysChem 2005, 6, 609.
29. Govender, M. G.; Ford, T. A. THEOCHEM 2003, 630, 11.
30. Lignell, A.; Khriachtchev, L.; Räsänen, M.; Pettersson, M. Chem. Phys. Lett. 2004, 390, 256.
31. M. J. Frisch et al. Gaussian 03, revision B.05; Gaussian Inc.: Pittsburgh, PA, 2003.
32. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
33. McKellar, A. R. W.; Lu, Z. J. Mol. Spectrosc. 1993, 161, 542.