The Cooperativity of C–H···F Blue-Shifting Hydrogen Bonds. Static and Dynamic Calculations on CF3H Dimer, Trimer and Tetramer

• Autorzy: Rodziewicz, P. , Rutkowski, K. S. , Melikova, S. M.
• Języki publikacji: EN

Abstrakty

EN

Static and dynamic density functional theory calculations on CF3H dimer, trimer and tetramer are presented. All the structures analyzed present the cyclic C–H···F pattern. The energetic, geometrical and vibrational contributions resulting from cooperative effects have been analyzed. The Car-Parrinello molecular dynamics technique has been used to estimate the cooperative effects temperature dependence. The results of simulations might support future molecular beam or supersonic jet experimental studies.

Słowa kluczowe

EN

conventional and improper hydrogen bonds; cooperative effects; density functional calculations; molecular dynamics

• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2009
• Tom: Vol. 83, nr 5
• Strony: 1075-1084
• Opis fizyczny: Bibliogr. 41 poz., rys.

Twórcy

autor

Rodziewicz, P.

autor

Rutkowski, K. S.

autor

Melikova, S. M.

• Interdisziplinaeres Zentrum fuer Molekulare Materialien (ICMM) und Com puter-Chemie-Centrum (CCC), De part ment Chemie und Pharmazie, Friedrich-Al ex an der-Universitaet Erlangen-Nuernberg, Naegelbachstr. 25, D-91052 Erlangen, Ger many, Tel: ++49 9131,

Bibliografia

• 1. Desiraju G.R. and Steiner T, The Weak Hydrogen Bond: In Structural Chemistry and Biology, Oxford University Press, New York, 1999.
• 2. Jeffrey G.A, An Introduction to Hydrogen Bond, Oxford University Press, New York, 1999.
• 3. Scheiner S, Hydrogen Bonding, Oxford University Press, New York, 1997.
• 4. Bulanin M.O, Rolomiitsova T.D., Kondaurov V.A. and Melikova S.M., Opt. Spectrosc. (Rus), 68, 763 (1990).
• 5. Boldeskul I.E., Tsymbal I.F., Ryltseva E.V., Latajka Z. and Barnes A.J., J. Mol. Struct., 167, 436 (1997).
• 6. Reimann B., Buchhold K., Vaupel S., Brutschy B, Havlas Z, Spirko V. and Hobza P., J. Phys. Chem. A, 105, 5560 (2001).
• 7. van der Veken B. J., Herrebout W.A, Szostak R., Shchepkin D.N., Havlas Z. and Hobza P., J. Am. Chem. Soc, 123, 12290 (2001).
• 8. Melikova S.M, Rutkowski K.S., Rodziewicz P. and Roll A, Chem. Phys. Lett., 352, 301 (2002).
• 9. Hobza P, Spirko V., Havlas Z., Buchhold K, Reimann B., Barth H.-D. and Brutschy B., Chem. Phys. Lett., 299, 180 (1999).
• 10. Hobza P. and Havlas Z., Chem. Phys. Lett., 303, 447 (1999).
• 11. Hobza P. and Havlas Z, Chem. Rev., 100,4253 (2000).
• 12. Scheiner S. and Rar T, J. Phys. Chem. A, 106, 1784 (2002).
• 13. Hermansson K., J. Phys. Chem. A, 106, 4695 (2002).
• 14. Pejov L. and Hermansson K., J. Chem. Phys., 119, 313 (2003).
• 15. Kryachko E. and Scheiner S, J. Phys. Chem. A, 108, 2527 (2004).
• 16. Alabugin I.V., Manoharan M, Peabody S. and Weinhold F, J. Am. Chem. Soc, 125, 5973 (2003).
• 17. Gu Y, Kar T. and Scheiner S., J. Am. Chem. Soc, 121, 9411 (1999).
• 18. Barnes A.J., J. Mol. Struct., 704, 3 (2004).
• 19. Fang Y, Fan J.-M., Liu L, Li X.-S. and Guo Q.-X., Chem. Phys. Lett., 1, 116 (2002).
• 20. Li X., Liu L. and Schleger B, J. Am. Chem. Soc, 124, 9639 (2002).
• 21. Rodziewicz P., Melikova S.M, Rutkowski K.S. and Roll A., ChemPhysChem, 6, 1282 (2005).
• 22. Rutkowski K.S., Rodziewicz P., Melikova S.M, Herrebout W.A, van der Veken B.J. and Roli A., Chem. Phys., 313, 225 (2005).
• 23. Melikova S.M, Rutkowski R.S., Rodziewicz P. and Roll A., J. Mol. Struct., 705, 49 (2004).
• 24. Herrebout W.A, Melikova S.M, Delanoye S, Rutkowski K.S, Shchepkin D.N. and van der Veken B.J, J. Phys. Chem. A, 109, 3038 (2005).
• 25. Karpfen A. and Kryachko E.S., J. Phys. Chem. A, 107, 9724 (2003).
• 26. Ludwig R, Angew. Chem. Int. Ed, 40, 1809 (2001).
• 27. Frank H.S. and Wen W.Y, Discuss. Faraday Soc, 24, 133 (1957).
• 28. Reynwar B.J, Illya G, Harmandaris V.A, Muller M.M., Kremer K. and Deserno M., Nature, 447, 461 (2007).
• 29. Peng G.W., Qiu R, Ginzburg V.V., Jasnow D. and Balazs A.C, Nature, 288, 1802 (2000).
• 30. Perutz M.F., Nature, 228, 726 (1970).
• 31. RodziewiczP, Rutkowski K.S, MelikovaS.M. andKoll A, BudaF, ChemPhysChem., 7,1221 (2006).
• 32. Rodziewicz P., Rutkowski K.S., Melikova S.M. and Buda F, ChemPhysChem, 6, 1719 (2005).
• 33. CPMD 3.4; Hutter J, Ballone P., Bernasconi M., Focher P, Fois E, Goedecker S, Marx D., Parrinello M. and Tuckerman M.; MPI fuer Festkoerperforschung, Stuttgart and IBM Zurich Research Laboratory.
• 34. Becke A.D., Phys. Rev. A, 38, 3098 (1988).
• 35. Lee C., Yang W. and Parr R.C, Phys. Rev. B, 37, 785 (1988).
• 36. TroullierN. and Martins J.L., Phys. Rev. B, 43, 1993 (1991).
• 37. Kleinman L. and Bylander D.M., Phys. Rev. Lett., 48, 1425 (1982).
• 38. Nose S., J. Chem. Phys., 81, 511 (1984).
• 39. Hoover W.G., Phys. Rev. A, 31, 1695 (1985).
• 40. Tuckerman M.E. and Martyna G.J., J. Chem. Phys., 110, 2810 (1999).
• 41. Popowicz A. and Ishida T, Chem. Phys. Lett., 83, 520 (1981).