Structure and dynamics of L-selenomethionine in the solid state

Jaroslaw Gajda; Justyna Pacholczyk; Anna Bujacz; Elzbieta Bartoszak-Adamska; Grzegorz Bujacz; Wlodzimierz Ciesielski; Marek J Potrzebowski

doi:10.1021/jp063332k

Structure and dynamics of L-selenomethionine in the solid state

J Phys Chem B. 2006 Dec 28;110(51):25692-701. doi: 10.1021/jp063332k.

Authors

Jaroslaw Gajda¹, Justyna Pacholczyk, Anna Bujacz, Elzbieta Bartoszak-Adamska, Grzegorz Bujacz, Wlodzimierz Ciesielski, Marek J Potrzebowski

Affiliation

¹ Centre of Molecular and Macromolecular Studies, Polish Academy of Sciences, Sienkiewicza 112, 90-363 Łódz, Poland.

PMID: 17181208
DOI: 10.1021/jp063332k

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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Crystallography, X-Ray
Magnetic Resonance Spectroscopy
Models, Molecular
Molecular Structure
Selenomethionine / chemistry*

Substances

Selenomethionine