Theoretical study on homolytic C(sp2)–O cleavage in ethers and phenols

@inproceedings{Ding2015TheoreticalSO,
  title={Theoretical study on homolytic C(sp2)–O cleavage in ethers and phenols},
  author={Lanlan Ding and Wenrui Zheng and Yingxing Wang},
  year={2015}
}
The C–O homolytic bond dissociation enthalpies (BDEs) of many ethers were calculated by high-level ab initio methods including G4, G3, CBS-Q, CBS-4M as well as 26 density function theory (DFT) methods. Among the DFT methods, wB97 provided the most accurate results and the root mean square error (RMSE) is 9.3 kJ mol−1 for 72 C–O BDE calculations. Therefore, extensive C(sp2)–O BDEs and the substituent effect of alkenyl ethers, para-position phenyl ethers/phenols as well as several typical… CONTINUE READING