Wang, JiaoYang published the artcileComputational study on C-B homolytic bond dissociation enthalpies of organoboron compounds, Application of 2-Pyridinylboronic acid, the publication is New Journal of Chemistry (2017), 41(3), 1346-1362, database is CAplus.
Based on many transition-metal-catalyzed Suzuki-Miyaura cross-coupling reactions of organoboron compounds in which C-B cleavages are involved, it is meaningful to understand one of the thermodn. properties of the C-B bond, the strength of the C-B bond, which can be measured using homolytic bond dissociation enthalpies (BDEs). To this end, we first calculated 64 C-B BDEs of organoboron compounds by theor. methods including composite high-level ab initio methods of G3, G4, G3B3, CBS-Q, CBS-QB3, and CBS-4M and 34 d. functional theory (DFT) methods. The results show that it is reasonable and credible to regard the average values of six composite high-level methods as the standard C-B BDE values. By comparing the DFT methods, it is found that the M06-HF method provides the most accurate results and the root mean square error (RMSE) is the smallest of 6.4 kJ mol-1. Therefore, the C-B BDEs including C(sp)-B, C(sp2)-B and C(sp3)-B of organoboron compounds such as boronic acids, trifluoroborate salts, boronate esters, etc. as well as the substituent effects were investigated by using the M06-HF method. The results indicated that the different substituents including electron-donating groups (EDGs), electron-withdrawing groups (EWGs) and conjugated effect groups (CEGs) exhibit different effects on different types of C-B BDEs. Moreover, the natural bond orbital (NBO) anal. was performed in order to further disclose the essence of BDE change patterns.
New Journal of Chemistry published new progress about 197958-29-5. 197958-29-5 belongs to pyridine-derivatives, auxiliary class Pyridine,Boronic acid and ester, name is 2-Pyridinylboronic acid, and the molecular formula is C15H20O6, Application of 2-Pyridinylboronic acid.
Referemce:
https://en.wikipedia.org/wiki/Pyridine,
Pyridine | C5H5N – PubChem