Journal
MAGNETIC RESONANCE IN CHEMISTRY
Volume 55, Issue 12, Pages 1084-1090Publisher
WILEY
DOI: 10.1002/mrc.4633
Keywords
alignment; hydrogen bonding; molecular dynamics; residual dipolar couplings
Funding
- Studienstiftung des Deutschen Volkes
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We have measured the alignment of a range of benzene derivatives in cross-linked polystyrene and poly(butyl acrylate) using a small number of residual dipolar couplings and simple geometric considerations. For apolar solutes in polystyrene and protic solutes in poly(butyl acrylate), the preferred molecular orientation does not coincide with the longest molecular axis (steric aligment). This behavior may be explained by specific - and hydrogen bonding interactions between solute and polymer, respectively, the latter being confirmed by molecular dynamics simulations.
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