Effects of molecular structure parameters on ring-opening reaction of benzoxazines

A colorless monoclinic crystal of dichloro-benzoxazine was obtained and examined by single crystal X-ray diffraction analysis. At the same time, molecular modeling analysis of nine benzoxazine compounds with different substituting groups was performed. Both single crystal X-ray diffraction analysis and molecular modeling analysis provide a detailed picture of molecular structure on molecular level and show good consistence with each other. On the basis of structural analysis, the effects of molecular structure parameters on ring-opening polymerization of benzoxazines have been explored.