Bernatowicz Piotr, Kruk Danuta, Kowalewski Jozef, Werbelow Larry
Arrhenius Laboratory, Stockholm University, 10691 Stockholm, Sweden.
Chemphyschem. 2002 Nov 15;3(11):933-8. doi: 10.1002/1439-7641(20021115)3:11<933::AID-CPHC933>3.0.CO;2-1.
Carbon-13 NMR lineshape calculations applicable for deuterated methylene spin groupings are described. The interplay between anisotropic interaction strengths, isotropic couplings, and dynamic parameters are considered in this investigation. It is shown that 13C lineshapes for this system are informative and provide details on numerous factors that are difficult to ascertain by alternative means. It is demonstrated that in the vicinity of the deuteron T1 minimum, quadrupole-quadrupole cross-correlation revealed through the 13C lineshape, may provide a useful methodology for the study of molecular reorientational anisotropy in condensed phases. Similarly, quadrupole--dipolar interferences induce significant second order frequency shifts that provide dynamic information not accessible by means of conventional spin relaxation experiments.
