On the intramolecular origin of the blue shift of a-h stretching frequencies: Triatomic hydrides HAX

Journal of Physical Chemistry A

Volumn 113, Issue 17, 2009, Pages 5217-5223

  Karpfen, Alfred ^a   Kryachko, Eugene S ^b,c  

^a UNIVERSITY OF VIENNA   (Austria)

^b BOGOLYUBOV INSTITUTE FOR THEORETICAL PHYSICS   (Ukraine)

^c UNIVERSITY OF LIÈGE   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

BLUE SHIFT; COMPLEX FORMATIONS; EQUILIBRIUM STRUCTURES; H-BONDS; HYDROGEN BONDINGS; INTERMOLECULAR COMPLEXES; INTRAMOLECULAR COUPLING; NEUTRAL MOLECULES; PROTONATED; RED SHIFT; STRETCHING FREQUENCY; TRIATOMIC MOLECULES; TWO DEGREES OF FREEDOM;

HYDRIDES; HYDROGEN; HYDROGEN BONDS; MOLECULAR SPECTROSCOPY;

MOLECULES;

EID: 65649141986     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9005923     Document Type: Article

References (52)

1. Hobza, P.; Havlas, Z. Chem. Phys. Lett. 1999, 303, 447.
2. Gu, Y.; Scheiner, S. J. Am. Chem. Soc. 1999, 121, 9411.
3. Hobza, P.; Havlas, Z. Chem. Rev. 2000, 100, 4253.
4. Kryachko, E. S.; Zeegers-Huyskens, T. J. Phys. Chem. A 2001, 105, 7118.
5. Van Der Veken, B. J.; Herrebout, W. A.; Szostak, R.; Shchepkin, D. N.; Havlas, Z.; Hobza, P. J. Am. Chem. Soc. 2001, 123, 12290.
6. Masunov, A.; Dannenberg, J. J.; Contreras, R. H. J. Phys. Chem. A 2001, 105, 4737.
7. Hobza, P.; Havlas, Z. Theor. Chem. Acc. 2002, 108, 325.
8. Scheiner, S.; Kar, T. J. Phys. Chem. A 2002, 106, 1784.
9. Li, X.; Liu, L.; Schlegel, H. B. J. Am. Chem. Soc. 2002, 124, 9639.
10. Hermansson, K. J. Phys. Chem. A 2002, 106, 4695.
11. Qian, W.; Krimm, S. J. Phys. Chem. A 2002, 106, 6628.
12. Alabugin, I. V.; Manoharan, M.; Peabody, S.; Weinhold, F. J. Am. Chem. Soc. 2003, 125, 5973.
13. Pejov, L.; Hermansson, K. J. Chem. Phys. 2003, 119, 313.
14. Barnes, A. J. J. Mol. Struct. 2004, 704,3.
15. Joseph, J.; Jemmis, E. D. J. Am. Chem. Soc. 2007, 129, 4620.
16. Zeegers-Huyskens, T. J. Mol. Struct. 2008, 887,2.
17. Pimentel, C. G.; McClellan, A. L. The Hydrogen Bond; Freeman: San Francisco, CA, 1960.
18. The Hydrogen Bond. Recent Developments in Theory and Experiments; Schuster, P., Zundel, G., Sandorfy, C., Eds.; North-Holland: Amsterdam, 1976.
19. Jeffrey, G. A. An Introduction to Hydrogen Bonding; Oxford University Press: Oxford, U.K., 1997.
20. Scheiner, S. Hydrogen Bonding. A Theoretical Perspective; Oxford University Press: Oxford, U.K., 1997.
21. Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bondin Structural Chemistry and Biology; Oxford University Press: Oxford, U.K, 1999.
22. Hydrogen Bonding - New Insights; Grabowski, S. J., Ed.; Challenges and Advances in Computational Chemistry and Physics, Vol.3; Springer: Dordrecht, The Netherlands, 2006.
23. Karpfen, A.; Kryachko, E. S. J. Phys. Chem. A 2003, 107, 9724.
24. Karpfen, A.; Kryachko, E. S. Chem. Phys. 2005, 310, 77.
25. Karpfen, A.; Kryachko, E. S. J. Phys. Chem. A 2005, 109, 8930.
26. Karpfen, A.; Kryachko, E. S. Chem. Phys. 2006, 329, 313.
27. Karpfen, A.; Kryachko, E. S. Chem. Phys. Lett. 2006, 431, 428.
28. Karpfen, A.; Kryachko, E. S. J. Phys. Chem. A 2007, 111, 8177.
29. Kryachko, E. S. Hydrogen Bonding - New Insights; Grabowski, S. J., Ed.; Challenges and Advances in Computational Chemistry and Physics, Vol.3; Springer: Dordrecht, The Netherlands, 2006; Chapter 8, pp 293-336.
30. Karpfen, A. J. Mol. Struct. (THEOCHEM) 2004, 710, 85.
31. Karpfen, A. J. Mol. Struct. (THEOCHEM) 2005, 757, 203.
32. Kryachko, E. S. Int. J. Quantum Chem. 2008, 108, 1930.
33. M0ller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
34. Frisch, M. J.: Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski., W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. GAUSSIAN 03, revision C.02; Gaussian, Inc.: Wallington, CT, 2004.
35. Aue, D. H.; Bowers, M. T. In Gas Phase Ion Chemistry; Bowers, M. T., Ed.; Academic Press: New York, 1979; Vol.2,p2ff.
36. Hunter, W. P. L.; Lias, S. G. J. Phys. Chem. Ref. Data 1998, 27, 413.
37. Meot-Ner, M.; Sieck, L. W. J. Am. Chem. Soc. 1991, 113, 4448.
38. Smith, B. J.; Radom, L. J. Am. Chem. Soc. 1993, 115, 4885.
39. Szulejko, J. E.; MacMahon, T. B. J. Am. Chem. Soc. 1993, 115, 7839.
40. Meot-Ner, M. Int. J. Mass Spectrom. 2003, 227, 525.
41. Deakyne, C. A. Int. J. Mass Spectrom. 2003, 227, 601.
42. Davidson, W. R.; Sunner, J.; Kebarle, P. J. Am. Chem. Soc. 1979, 101, 1675.
43. Meot-Ner, M. J. Am. Chem. Soc. 1984, 106, 1265.
44. Gal, J.-F.; Maria, P.-C. Prog. Phys. Org. Chem. 1990, 17, 159-209.
45. Zeegers-Huyskens, T. In Intermolecular Forces; Huyskens, P. L., Luck, W. A. P., Zeegers-Huyskens, T., Eds.; Springer: New York, 1991.
46. Kryachko, E. S.; Nguyen, M. T.; Zeegers-Huyskens, T. J. Phys. Chem. A 2001, 105, 1288.
47. Graton, J.; Berthelot, M.; Laurence, C. J. Chem. Soc., Perkin Trans. 2 2001, 2130.
48. Bian, L. J. Phys. Chem. A 2003, 107, 11517.
49. Singh, P. C.; Patwari, G. N. J. Phys. Chem. A 2007, 111, 3178.
50. Chan, B.; Del Bene, J. E.; Radom, L. J. Am. Chem. Soc. 2007, 129, 12197.
51. Novak, A. Struct. Bonding (Berlin) 1974, 18, 177.
52. Mikenda, W. J. Mol. Struct. 1986, 147,1.