科研之友
微信
新浪微博
Facebook
分享链接
摘要
A computational investigation using density-functional-theory methods has been performed concerning the structure and nuclear magnetic resonance (NMR) chemical shifts of bilirubin with a special emphasis on the hydrogen bonds. Solid-state effects on the NMR spectra are investigated by considering a trimeric model derived from the available X-ray structure. Satisfactory agreement between theory and experiment is found with ring-current effects playing only a minor role for the interpretation of the solid-state NMR spectra.
- 出版日期2008-5
