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Rafał Topolnicki, University of Wrocław, Elwira Borawska, University of Białystok

Rafał Topolnicki, University of Wrocław, Elwira Borawska, University of Białystok. Dynamic properties of molecules study using inelastic incoherent neutron spectroscopy and computational quantum chemistry methods. Frank Laboratory of Neutron Physics JINR Supervisor: Dorota Nowak, Ph.D.

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Rafał Topolnicki, University of Wrocław, Elwira Borawska, University of Białystok

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  1. Rafał Topolnicki, University of Wrocław, Elwira Borawska, University of Białystok Dynamic properties of molecules study using inelastic incoherent neutron spectroscopy and computational quantum chemistry methods Frank Laboratory of Neutron Physics JINR Supervisor: Dorota Nowak, Ph.D. July 2011

  2. Pentabromophenol Uses:Chemical intermediate Acta Crystallographica, Sec. E. Struct. Rep. Online 64 (2008) 1921

  3. Pentachlorophenol Pentachlorophenol is an organochlorine compound used as a pesticide and a disinfectant. Acta Crystallographica 15 (1962) 1164

  4. Time of flight t – time of flight t0 – time when neutrons leave moderator L1 – path from reactor to sample L2 – path from sample to detector w – factor (scaling neutrons' energy to velocity) E0 – initial energy E1 – final energy Application of IINS and QC calculationsin studies of properties of selected lutidines, Sylwia Dobkowska, Katarzyna Kilan, Adam Kowalczyk, Kamil Kuźma

  5. Types of internal vibration modes In general for any molecule containing N atoms we have 3N-6 possible vibration modes (or 3N-5 for linear molecule like CO2) For each mode we can assign characteristic frequency. Our goal is to connect frequencies visible on experimental spectrum with certain types of internal vibration in molecule C-Br Bending C-ring Torsion C-Br Stretching

  6. Obtain CIF file whichcontaininformationsaboutloactions of allatomsinmolecule and moleculesinWigner–Seitzcell, Buildizolatedmolecule(ordimmer) and writepositions of atomsinZ-matrix form, Execute DFT calculationusing Gaussian09 programme Choose B3LYP correlation-exchangepotential, Selectproperfunctionalbase - 6-31G* Optimalizeatomsplacements, Calculatevibrations Analysis and visualization of results Calculations All calculations were preformed in ICM in Warsaw

  7. 318,78 cm-1 O-H Out of Plane 474,01 cm-1 CC ring deformation 316,26 cm-1 O-H Out of Plane in both molecues 365,94 cm-1

  8. Pentabromophenol 318,78 cm -1 33,26 cm -1 1088,11 cm -1 275,41 cm -1

  9. References • Dynamika molekularna kryształów z rodziny polifenyli, J. W. Wąsicki, Wydawnictwa UAM, 1991 • Molecular dynamics of eithisterone studied by 1H NMR, IINS and quantum mechanical calculations, Chemical Physics 317 (2005) 178-187 • Fizyka chemiczna, J. M. Janik, PWN 1989

  10. Thank you for your attention!

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