Theoretical study of Hal3CH/F2CD2 (Hal = F, Cl) and F3CH/FH heterodimers with blue shifted hydrogen bonds

Chemical Physics

Volumn 327, Issue 2-3, 2006, Pages 193-201

  Rutkowski, K S ^a   Rodziewicz, P ^b   Melikova, S M ^a   Koll, A ^b  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b UNIVERSITY OF WROC AW   (Poland)

Author keywords

Blue shift; CH B interactions; H bond; SAPT decomposition

Indexed keywords

EID: 33748124985     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2006.04.006     Document Type: Article

References (55)

1. Alonso J.L., Antolinez S., Blanco S., Lesarri A., Lopez J.C., and Caminati W. J. Am. Chem. Soc. 126 (2004) 3244
2. Rodziewicz P., Rutkowski K.S., Melikova S.M., and Koll A. Chem. Phys. Chem. 6 (2005) 1282
3. Rutkowski K.S., Rodziewicz P., Melikova S.M., Herrebout W.A., Veken B.J.V.D., and Koll A. Chem. Phys. 313 (2005) 225
4. Rodziewicz P., Melikova S.M., Rutkowski K.S., and Buda F. Chem. Phys. Chem. 6 (2005) 1719
5. Zhang R., Li H., Lei Y., and Han S. J. Mol. Struct. 693 (2004) 17
6. Saldyka M., and Mielke Z. Chem. Phys. 300 (2004) 209
7. Veken B.J.V.D., Herrebout W.A., Szostak R., Shchepkin D.N., Havlas Z., and Hobza P. J. Am. Chem. Soc. 123 (2001) 12290
8. Delanoye S.N., Herrebout W.A., and Veken B.J.V.D. J. Am. Chem. Soc. 124 (2002) 11854
9. Melikova S.M., Rutkowski K.S., Rodziewicz P., and Koll A. Chem. Phys. Lett. 352 (2002) 301
10. Hobza P., Spirko V., Havlas Z., Buchhold K., Reimann B., Barth H.-D., and Brutschy B. Chem. Phys. Lett. 299 (1999) 180
11. Boldeskul I.E., Tsymbal I.F., Ryltsev E.V., Latajka Z., and Barnes A.J. J. Mol. Struct. 436-437 (1997) 167
12. N.S. Golubev, T.D. Kolomiitsova, S.M. Melikova, D.N. Shchepkin, Study of Weak Specific Intermolecular Interactions by Cryospectroscopy Method: Solutions of Fluoroform in Liquefied Argon in Academy of Science, Ussr (Eds.), Eighteenth All-Union Conference on Spectroscopy, Moscow, Russia, 1977, p. 78.
13. Bertcev V.V., Golubev N.S., and Shchepkin D.N. Opt. Spectrosc. (Rus) 40 (1976) 951
14. Melikova S.M., Rutkowski K.S., Rodziewicz P., and Koll A. J. Mol. Struct. 705 (2004) 49
15. Hobza P., and Havlas Z. Chem. Phys. Lett. 303 (1999) 447
16. Hobza P., and Havlas Z. Chem. Rev. 100 (2000) 4253
17. Gu Y., Kar T., and Scheiner S. J. Am. Chem. Soc. 121 (1999) 9411
18. Hermansson K. J. Phys. Chem. A 106 (2002) 4695
19. Pejov L., and Hermansson K. J. Chem. Phys. 119 (2003) 313
20. Kryachko E.S., and Zeegers-Huyskens T. J. Phys. Chem. A 105 (2001) 7118
21. Karpfen A., and Kryachko E. J. Phys. Chem. A 107 (2003) 9724
22. Li X., Liu L., and Schlegel B. J. Am. Chem. Soc. 124 (2002) 9639
23. Fan J.-M., Liu L., and Guo Q.-X. Chem. Phys. Lett. 365 (2002) 464
24. Alabugin I.V., Manoharan M., Peabody S., and Weinhold F. J. Am. Chem. Soc. 125 (2003) 5973
25. Alabugin I.V., Manoharan M., and Weinhold F.A. J. Phys. Chem. A 108 (2004) 4720
26. Kryachko E., and Scheiner S. J. Phys. Chem. A 108 (2004) 2527
27. McDowell S.A.C. J. Chem. Phys. 118 (2003) 7283
28. Barnes A.J. J. Mol. Struct. 704 (2004) 3
29. Rhee S., Kim S.H., Lee S., and Lee J.Y. Chem. Phys. 297 (2004) 21
30. Qian W., and Krimm S. J. Phys. Chem. A 106 (2002) 6628
31. Qian W., and Krimm S. J. Phys. Chem. A 106 (2002) 11663
32. Yang Y., Zhang W., Pei S., Shao J., Huang W., and Gao X. J. Mol. Struct. Theochem 732 (2005) 33
33. Wang S.-C., Sahn P.K., and Lee S.-L. Chem. Phys. Lett. 406 (2005) 143
34. Li P., Liu G., and Li J. J. Mol. Struct. Theochem 723 (2005) 95
35. Vijayakumar S., and Kolanlairel P. J. Mol. Struct. Theochem 734 (2005) 157
36. Karpfen A., and Kryachko E.S. Chem. Phys. 310 (2005) 77
37. Karpfen A., and Kryachko E.S. J. Phys. Chem. A 109 (2005) 8930
38. Karpfen A. J. Mol. Struct. Theochem 710 (2004) 85
39. McDowell S.A.C. Mol. Phys. 103 (2005) 2763
40. McDowell S.A.C., and Buckingham A.D. J. Am. Chem. Soc. 127 (2005) 155515
41. Wojtulewski S., and Grabowski S. Chem. Phys. 309 (2005) 183
42. Wysokiński R., Bieńko D.C., Michalska D., and Zeegers-Huyskens T. Chem. Phys. 315 (2005) 17
43. Buckingham A.D. Trans. Faraday Soc. 56 (1960) 753
44. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery J.A.J., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels A.D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Peterson G.A., Ayala P.Y., Cui Q., Morokuma K., Salvador P., Dannenberg J.J., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Baboul A.G., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., 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., Andres J.L., Gonzalez C., Head-Gordon M., Replogle E.S., and Pople J.A. Gaussian 98, Revision A.11.1. (2001), Gaussian Inc., Pittsburgh, PA
45. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
46. Simon S., Duran M., and Dannenberg J. J. Chem. Phys. 105 (1996) 11024
47. Wilson E.B., Decius J.C., and Cross P.C. Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra (1955), Mcgraw-Hill, New York p. 388
48. Kolomiitsova T.D., Melikova S.M., and Shchepkin D.N. Opt. Spectrosc. 39 (1975) 602
49. Buckingham A.D. Proc. Roy. Soc. A 248 (1958) 169
50. Golubev N.S., Denisov G.S., Gindidn V.A., Melikova S.M., Smirnov S.N., and Shchepkin D.N. In: Koltsov A.I. (Ed). The Latest NMR Research in Organic and Polymer Chemistry in Russia (1995), Novell Press, St. Petersburg 23
51. Herrebout W.A., Delanoye S.N., and van der Veken B.J. J. Phys. Chem. 108 (2004) 6059
52. Spirko V., and Hobza P. Chem. Phys. Chem. 7 (2006) 640
53. Herrebout W.A., Melikova S.M., Delanoye S.N., Rutkowski K.S., Veken B.J.V.D., and Shchepkin D.N. J. Phys. Chem. A 109 (2005) 3038
54. R. Bukowski, W. Cencek, P. Jankowski, B. Jeziorski, M. Jeziorska, S.A. Kucharski, A.J. Misquitta, R. Moszyński, K. Patkowski, S. Rybak, K. Szalewicz, H.L. Williams, P.E.S. Wormer, SAPT2002 An Ab Initio Programm for Many-Body Symmetry-adapted Perturbation Theory Calculations of Intermolecular Interaction Energies, University of Delaware and University of Warsaw, 2002.
55. Jeziorski B., Moszynski R., and Szalewícz K. Chem. Rev. 94 (1994) 1887