期刊
MAGNETIC RESONANCE IN CHEMISTRY
卷 55, 期 12, 页码 1084-1090出版社
WILEY
DOI: 10.1002/mrc.4633
关键词
alignment; hydrogen bonding; molecular dynamics; residual dipolar couplings
资金
- Studienstiftung des Deutschen Volkes
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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