Kierownik:



dr hab. Jan Turulski, prof. UwB
e-mail: turul@uwb.edu.pl
tel. 085-745-78-12


Pracownicy:

Tematyka prac badawczych:

W zakładzie prowadzi się badania nad wpływem oddziaływań międzymolekularnych na geometrię i konformację cząstek w sieci krystalicznej.

Przykładowe tematy prac magisterskich realizowanych w Zakładzie:

• Konstrukcja potencjałów atom-atom na podstawie rozkładów długości kontaktów międzymolekularnych w kryształach.
• Analiza konformacji pochodnych nitrowych i aminowych benzenu.
• Wpływ anizotropii polaryzowalności molekuły dipolowej na szybkość reakcji z jonem.

Publikacje:

1. L. K. Huynh, S. Panasewicz, A. Ratkiewicz, T.N. Truong "Ab Initio Study on the Kinetics of Hydrogen Abstraction for the H + Alkene → H₂ + Alkenyl Reaction Class" Journal of Physical Chemistry A; 111(11); 2156-2165 (2007)
2. L. K. Huynh, A. Ratkiewicz, T. N. Truong "Kinetics of the Hydrogen Abstraction OH + Alkane → H₂O + Alkyl Reaction Class: An Application of the Reaction Class Transition State Theory" . Journal of Physical Chemistry A; 110(2); 473-484 (2006)
3. A. Ratkiewicz, T. N. Truong "Automated mechanism generation: From symbolic calculation to complex chemistry" International Journal of Quantum Chemistry, 106, 244-255 (2006)
4. G. Świderski, M. Kalinowska, S. Wojtulewski and W. Lewandowski. Experimental (FT-IR, FT-Raman, 1H NMR) and theoretical study of magnesium, calcium, strontium, and barium picolinates Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Available online 10 August 2005
5. W. Lewandowski, G. Świderski, R. Świslocka, S. Wojtulewski, P. Koczoń. 2005. Spectroscopic (Raman, FT-IR and NMR) and theoretical study of alkali metal picolinates. Journal of Physical Organic Chemistry
6. Wojtulewski S., Grabowski S.J. 2005. Blue-shifting C-H...Y intramolecular hydrogen bonds - DFT and AIM analyses. Chemical Physics 309, 183-188
7. J.Turulski, J.Niedzielski, "Novel type thermodynamically stable phase in complex chemical system", Match, 82, 19-28, (2004)
8. J.Turulski, J.Niedzielski, "Earth's biodiversity as interpreted by a chemist", J.Math.Chem., 36, 29-40, (2004)
9. Ratkiewicz A., Truong T.N. 2003, Applications of chemical graph theory for automated mechanism generation. J.Chem.Inf. & Computer Sci. 43: 36-44.
10. Wojtulewski S., Grabowski S.J. 2003. DFT and AIM Studies on Two-Ring Resonance Assisted Hydrogen Bonds. Journal of Molecular Structure (Teochem) 621. 285-291.
11. Wojtulewski S., Grabowski S.J. 2003. Analysis of different proton donors and proton acceptors for intramoleculalar hydrogen bonds. Chemical Physics Letters 378. 388-394.
12. Turulski J., Su T., Niedzielski J., Pezler B. 2002. Classical theories of the ion/linear quadrupole capture. Int.J.Mass Spectrom.216,115-128.
13. Turulski J., Niedzielski J. 2002. The use of graph theory in thermodynamics of phase equilibria. J.Chem.Inf. & Computer Sci.:42, 534-539.
14. Wiśniewska M., Grabowski S.J. 2002. Hydrogen bonding properties of the complexes of formaldehyde...Monatshefte fur chemie 133:: 305-312.
15. Wojtulewski S., Grabowski S.J. 2002. Ab initio and AIM studies on intramolecular dihydrogen bonds. J. Molec. Struct.645: 287-294.
16. Wojtulewski S., Grabowski S.J. 2002. Unconventional F-H...π hydrogen bonds - ab initio and AIM study. Journal of Molecular Structure 605, 235-240.
17. Grabowski S.J., Wiśniewska M. 2001. The existence of extremely short O-H bond within O-H...O systems.. J. Molec. Struct. 559: 201-207.
18. A.Ratkiewicz, J.Niedzielski, J.Turulski, "Effect of a homonuclear molecule on the rate of ion capture", Chem.Phys., 263, 317-325 (2001)
19. J.Turulski, J.Niedzielski, T.Su, "Simple capture collision model for cation-anion reactions in the gas phase", Chem.Phys., 264, 197-201, (2001)
20. Grabowski S. J., Krygowski T. M., The Proton Transfer Path for C=O...H-O Systems Modelled From Crystal Structure Data CHEMICAL PHYSICS LETTERS, 1999, Vol. 305, pp 247-250
21. A.Ratkiewicz, J.Niedzielski, J.Turulski, "Isotope effects in the ion/molecule capture", Int.J.Mass Spectrom. Ion Processes , 184, 75-81 (1999)
22. Grabowski S. J., Krygowski T. M., Estimation of the Proton Position and the Energy of O-H..O Bridges in Crystals from X-ray Diffraction Data TETRAHEDRON, 1998, Vol. 54, pp 5683-5694
23. Krygowski T. M., Grabowski S. J., Konarski J., Water Molecules as a Gluing Factor in Organic Crystals and Biological Systems TETRAHEDRON, 1998, Vol. 54, pp 11311-11316
24. Grabowski S. J., Analysis of C=O...H-O Interactions in Organic Crystal Structures TETRAHEDRON, 1998, Vol. 54, pp 10153-10160
25. Pezler B., Niedzielski J., Ratkiewicz A., Turulski J., Temperature dependence of the charge-linear dipole capture rate constant CHEM PHYS 1997, Vol. 222, pp 215-221
26. Grabowski S. J., Simulation of the Orthorhombic Crystal Structure of Acetylene Using Atom-Atom Potential Calculations J CHEMRES-S, 1996, Vol. S , pp 534-535
27. Grabowski S. J., Wilamowski J., Osman D., Speioł J. J., Rodier N., Synthesis, Crystal Structure and Intramolecular Interactions of 2-Methyl-3-(2methylphenyl)-but-1-ene-1,1-dicarbonitrile (MMBD) AUST J CHEM, 1996, Vol. 49, pp 951-954
28. A.Ratkiewicz, J.Turulski, J.Niedzielski, J.Chem.Soc. Faraday Trans., 92, 4155-4158, (1996), "Non-adiabatic effects in the reactions of strongly polar ions with molecule"
29. Bukowski R., Jeziorski B., Rybak S., Szalewicz K., 2nd-Order Correlation-Energy for H2O Using Explicitly Correlated Gaussian Geminals, J CHEM PHYS, 1995, Vol 102, Iss 2, pp 888-897
30. Grabowski S. J., Dubis A., Intramolecular C-H..Hydrogen Bonds in the Crystal-Structure of Ethyl 3,4,5-Trimethoxybenzoate (Etmb) POLISH J CHEM, 1995, Vol 69, Iss 2, pp 218-222
31. Grabowski S. J., Pi-Electrons as an Acceptor of Proton in H-Bonds in the Structure of Acetylene POLISH J CHEM, 1995, Vol 69, Iss 2, pp 223-228
32. Ratkiewicz A., Niedzielski J., Turulski J., Non-adiabatic Effects in Ion-Molecule Reactions INT J MASS SPECTROM ION PROC, 1995, Vol 142, Iss 1-2, pp 31-39
33. A.Ratkiewicz, J.Turulski, J.Niedzielski, Int. J. Mass Spectrom. Ion Processes, 139, 155-162, (1995), "Non-adiabatic effects in ion/ molecule reactions"
34. J.Turulski, J.Niedzielski, B.Pezler, Chem.Phys.,192, 319-323, (1995), "The capture rate of an ion by a symmetrical top quadrupole"
35. J.Turulski, J.Niedzielski, "Transition State Theory of Fast Charge-Transfer Reactions ...", in "Advances in Classical Trajectory Methods" ed. W. Hase, JAI Press Greenwich, vol.2, p. 209-253,(1994)
36. J.Turulski, J.Niedzielski, B.Pezler, J.Chem.Soc.Faraday Trans., 90, 3061-3063, (1994), "Transition- State Theory treatment of capture collisions between ions and symmetric top dipolar molecules."
37. J.Turulski, J.Niedzielski, Int.J. Mass Spectrom. Ion Processes, 139, 155-162, (1994) "The classical langevin rate constant for the ion- molecule capture: when, if at all, is it constant?"
38. B.Pezler, J.Turulski, J.Niedzielski, J.Chem.Soc. Faraday Trans., 89, 655-670, (1993), "Effect of anisotropy of polarizibility of the linear quadrupole molecule on the rate of ion capture"
39. J.Turulski, A.Mazurek, J.Niedzielski, Int. J.Mass Spectr.Ion Processes, 128, 165-171 ,(1993), "Effect of the transmission reflection properties of the barrier for the activated complex on the rate"
40. J.Turulski, J.Niedzielski, K.Sakimoto, Chem.Phys., 177, 387-395, (1993), "The rate of ion-linear dipole capture at extremely low temperatures estimated with the use the SACM"