Assembly of Protonated Tetramethylpyrazine (TMP) in Triiodide. Vibrational Spectra and DFT Simulations

• Autorzy: Sobczyk, L. , Bator, G. , Sawka-Dobrowolska, W. , Nowicka-Scheibe, J. , Grech, E. , Pawlukojć, A.
• Języki publikacji: EN

Abstrakty

EN

In the complex of tetramethylpyrazine (TMP) with HI3 two protonated molecules of TMP form the assembly of composition (TMP×H+)2TMP(I3 - )2. The X-ray structure, determined at 100 K, shows the +N-H×××N hydrogen bonds markedly shorter than those found previously [13] at room temperature (2.828 ni s. 2.894 A). The DFT calculations for isolated cation yield the value of 3.038 capital A, ring that reflects the soft ness of the hydroen bond potential. The calculations of vibrational frequencies for crystalline state reflect very well the IR spectra. This relates particularly to the ni (NH+) mode. A remark able discrepancy is observed when calculations are performed for isolated assemblies.

Słowa kluczowe

EN

protonated tetramethylpyrazine; complexation; vibrational spectra; DFT calculations

• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2009
• Tom: Vol. 83, nr 5
• Strony: 957-963
• Opis fizyczny: Bibliogr. 22 poz., rys.

Twórcy

autor

Sobczyk, L.

autor

Bator, G.

autor

Sawka-Dobrowolska, W.

autor

Nowicka-Scheibe, J.

autor

Grech, E.

autor

Pawlukojć, A.

• Faculty of Chemistry, University of Wrocław, Joliot-Curie 14, 50-383 Wrocław, Poland,

Bibliografia

• 1. Ishida H. and Kashiro S., Acta Cryst., C55, 1714 (1999).
• 2. Sawka-Dobrowolska W, Bator G, Sobczyk L, Grech E., Nowicka-Scheibe J. and Pawlukojc' A, Struct. Chem., 16, 287 (2005).
• 3. Prager M, Wischnewski A., Bator G., Grech E, Pawlukoj6 A. and Sobczyk L, Chem. Phys., 334,148 (2007).
• 4. Prager M., Pietraszko A, Sobczyk L, Pawlukojc A, Grech E, Seydel T, Wischnewski A. and Zamponi M, J. Chem. Phys., 125, 194525 (2006).
• 5. Nowicka-Scheibe J., Grech E, Sawka-Dobrowolska W, Bator G. and Sobczyk L., Polish J. Chem., 81, 643 (2007).
• 6. Sawka-Dobrowolska W., Bator G, Czarnik-Matusewicz В., Sobczyk L., Pawlukojc A, Grech E, Nowicka-Scheibe J. and Rundlöf H., Chem. Phys., 326, 237 (2006).
• 7. Kutasi A.M., Batten S.R, Harris A.R., Moubaraki B. and Murray K.S., Aust. J. Chem., 55,311 (2002).
• 8. Abrahams F.B., Batten S.R., Hoskins B.R and Robson R., Inorg. Chem., 42, 2654 (2003).
• 9. Chesnut D.J, Plewak D. and Zubieta J., J. Chem. Soc, Dalton Trans., 2567 (2001).
• 10. Batten S.R., Hoskins B.R, Moubaraki В., Murray K.S. andRobsonR, Cryst. Eng. Commun., 8 (2001).
• 11. Brammer L, Burgard M.D, Rodger O, Swearingen J.K, John K. and RathN.P, Chem. Commun., 2468 (2001).
• 12. Thalladi Y.R, Gehrke A. and Boese R, New J. Chem., 24, 463 (2000).
• 13. Bailey R.D. and Pennington W.T., Acta Cryst., B51, 810 (1995).
• 14. Sheldrick G.M., SHELXS-97 Program for Solution and Refinement of Crystal Structure, University of Göttingen, Germany, 1997.
• 15. GRAMS 32/A1. Software, Galactic Ind. Corp., Woburn, USA, 2005.
• 16. Frisch M. J., Trucks G.W., Schlegel H.B, Scuseria G.E., Robb M.A., Cheesman J.R, Montgomery J.A, Vreven T, Kudin K.N., Burant J.C., Millan J.M., Iyenger S.S., Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G., Rega N, Peterson G.A., Nakatsuji H, Hada M., Ehara M, Toyota K, Fukada R, Hasegawa J, Ishida M., Nakajima T, Honda Y, Kitao O., Nakai H., Kiene 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 J, Ayala P.Y., Cui O, Morokuma K, Voth G.A, Salvador P., Dennenberg J.J, Zakrzewski V.G., Dapprich S., Daniels A.D., Stain M.C., Malick D.K, Rabuck A.D., Raghacachari K, Foresman J.B, Ortiz J.V, Farkas O., Cui Q, Babul A.G., Clifford S., Cisowski J., Stefanov B.B., Liu G, Liashenko A, Piskorz P., Komaromi I, Martin R.J., Fox D.J, Keith T, Al.-Laham M.A., Peng C.Y., Nanayakkara A, Hallacombe M, Gill P.M.W., Johnson B.G, Chen W, Wong M.W, Gonzales C. and Pople J.A., Gaussian 03, Revision 6.0 Gaussian Inc., Wallingford CT, 2004.
• 17. Delley D., J. Chem. Phys., 92, 508 (1990).
• 18. Delley D., J. Chem. Phys., 113, 7756 (1990).
• 19. http://www.accelrys.com
• 20. Becke A.D., J. Chem. Phys., 88, 2547 (1988).
• 21. Lee C, Yang W. G.M. Parr R.G., Phys. Rev., B37, 786 (1988).
• 22. Degtyarev A.F., Ryabtsova O.V., Pozharskii A. F., Ozeryanskii VA, Starikova Z.A., Sobczyk L. and Filarowski A., Tetrahedron, 64, 6209 (2008).