title: Structure and dynamics of L-selenomethionine in the solid state.
abstract: L-selenomethionine 1 crystallizes in P2(1) space group with two molecules in the asymmetric unit. Solid-state NMR spectroscopy is used for searching of structure and dynamics of 1 in the crystal lattice. The distinct molecular motion of side chains for A and B molecules of 1 is apparent from measurements of relaxation parameters (1H 1rho, 13C T1) and analysis of CSA data (2D-PASS experiment). The 13C delta(ii) and 77Se delta(ii) parameters are correlated with theoretical shielding parameters obtained by means DFT GIAO calculations. Attempt to explain the mechanism of phase transition of crystals of 1 at 313K is presented.
authors.affiliation: Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences, Sienkiewicza 112, 90-363 Łódz, Poland.
authors.forename: Jaroslaw
authors.initials: J
authors.lastname: Gajda
authors.forename: Justyna
authors.initials: J
authors.lastname: Pacholczyk
authors.forename: Anna
authors.initials: A
authors.lastname: Bujacz
authors.forename: Elzbieta
authors.initials: E
authors.lastname: Bartoszak-Adamska
authors.forename: Grzegorz
authors.initials: G
authors.lastname: Bujacz
authors.forename: Wlodzimierz
authors.initials: W
authors.lastname: Ciesielski
authors.forename: Marek J
authors.initials: MJ
authors.lastname: Potrzebowski
mesh_terms: D018360:Crystallography, X-Ray; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015394:Molecular Structure; D012645:Selenomethionine / Q000737:chemistry*
chemical_list: D012645:Selenomethionine