Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Computational Study of Catechol-(H2O)n(n=1-3) Clusters

  • Published : 2002.09.20
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Abstract

Computations are presented for the catechol-$(H_2O)_n$ (n = 1-3) clusters. A variety of conformers are predicted,and their relative energies are compared. Binding energies of the clusters are computed, and detailed analysis is presented on the harmonic frequencies of stretching modes involving the hydrogen bonding in the clusters, comparing with the experimental observations.

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References

  1. Cramer, C. J.; Truhlar, D. G. Chem. Rev. 1999, 99, 2161 https://doi.org/10.1021/cr960149m
  2. Cappelli, C.; Mennucci, B.; da Silva, C. O.; Tomasi, J. J. Chem. Phys. 2000, 112, 5382. https://doi.org/10.1063/1.481108
  3. Barth, H.-D.; Buchhold, K.; Djafari, S.; Reimann, B.; Lommatzsch, U.; Brutschy, B. Chem. Phys. 1998, 239, 49. https://doi.org/10.1016/S0301-0104(98)00306-1
  4. Auspurger, J. D.; Dykstra, C. E.; Zwier, T. S. J. Phys. Chem. 1993, 97, 980. https://doi.org/10.1021/j100107a002
  5. Fredericks, S. Y.; Jordan, K. D.; Zwier, T. S. J. Phys. Chem. 1996, 100, 7810. https://doi.org/10.1021/jp9535710
  6. Garrett, A. W.; Zwier, T. S. J. Chem. Phys. 1992, 96, 3402. https://doi.org/10.1063/1.461941
  7. Kim, K. S.; Lee, J. Y.; Choi, H. S.; Kim, J.; Jang, J. H. Chem. Phys. Lett. 1997, 265, 497. https://doi.org/10.1016/S0009-2614(96)01473-X
  8. Garrett, A. W.; Severance, D. L.; Zwier, T. S. J. Chem. Phys. 1992, 96, 7245. https://doi.org/10.1063/1.462429
  9. Pribble, R. N.; Hagemeister, Zwier, T. S. J. Chem. Phys. 1997, 106, 2145. https://doi.org/10.1063/1.473784
  10. Janzen, Ch.; Spangenberg, D.; Roth, W.; Kleinermanns, K. J. Chem. Phys. 1999, 110, 9898. https://doi.org/10.1063/1.478863
  11. Watanabe, H.; Iwata, I. J. Chem. Phys. 1996, 105, 420. https://doi.org/10.1063/1.471918
  12. Watanabe, T.; Ebata, T.; Tanabe, S.; Mikami, N. J. Chem. Phys. 1996, 105, 408.
  13. Gerhards, M.; Kleinermanns, K. J. Chem. Phys. 1995, 103, 7392. https://doi.org/10.1063/1.470310
  14. Watanabe, T.; Ebata, T.; Fujii, M.; Mikami, N. Chem. Phys. Lett. 1993, 115, 347.
  15. Feller, D.; Feyereisen, M. W. J. Comp. Chem. 1993, 14, 1027. https://doi.org/10.1002/jcc.540140904
  16. Oikawa, A.; Abe, H.; Mikami, N.; Ito, M. J. Phys. Chem. 1993, 87, 1027.
  17. Pimental, G. C.; McClellan, A. L. The Hydrogen Bond; Freeman and Company: San Francisco, 1960.
  18. Zwier, T. S. Annu. Rev. Phys. Chem. 1996, 47, 205. https://doi.org/10.1146/annurev.physchem.47.1.205
  19. Wickleder, C.; Henseler, D.; Leutwyler, S. J. Chem. Phys. 2002, 116, 1850. https://doi.org/10.1063/1.1431282
  20. Ivanova, G.; Bratovanova, E.; Petkov, D. J. Peptide Science 2002, 8, 8. https://doi.org/10.1002/psc.362
  21. Gerhards, M.; Unterberg, C.; Kleinermanns, K. Phys. Chem. Chem. Phys. 2000, 2, 5544.
  22. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian, Inc.: Pittsburgh, PA, 1995.฀㟅頃粺Ȁ粺Ȁ̀￿￿Ā쑠⨀᐀ὸက烗舀삵﾿缀烲舀舀?⨀麊合朂฀䙷堀฀섂考粺Ȁ粺Ȁ̀￿￿尀ὸ꼀㫅頃阔逃䨀￿㟅頃䤀ᡧ⨀?⨀ࠀ㟅頃䨀̀Ā悺㊯倀ⱗ♥딿Ȁ⡨⨀฀ᄂ考暺Ȁ暺Ȁ̀￿￿硧⨀⡨⨀
  23. Gerhards, M.; Perl, W.; Scumm, S.; Henrichs, U.; Jacoby, C.; Kleinermanns, K. J. Chem. Phys. 1996, 104, 9362. https://doi.org/10.1063/1.471682
  24. Tarakeshwar, P.; Kim, K. S.; Kraka, E.; Cremer, D. J. Chem. Phys. 2001, 115, 6001
  25. Kleinermanns, K. (private communication).
  26. Cheong, W. J.; Kim, C. Y. Bull. Korean Chem. Soc. 2000, 21, 351.
  27. Lee, C. S.; Cheong, W. J. J. Liq. Chrom. & Rel. Technol. 1999, 22, 253. https://doi.org/10.1081/JLC-100101658
  28. Lee, C. S.; Cheong, W. J. J. Chromatogr. A 1999, 848, 9. https://doi.org/10.1016/S0021-9673(99)00404-5
  29. Lee, C. S.; Cheong, W. J. J. Chromatogr. A 2001, 848, 9.
  30. Ahn, D.-S.; Park, J.-Y.; Lee, S.; Cheong, W. J. (to be published).

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