化学
放热反应
碳纤维
碳-碳键
计算化学
增强碳-碳
债券
有机化学
催化作用
算法
财务
复合数
计算机科学
经济
作者
Athanassios Nicolaides,Hideo Tomioka
摘要
Abstract Structural aspects of single CC bond dissociation energies are examined and it is shown that in certain cases a negative bond dissociation energy (BDE) implies a very weak bond and an unstable species prone to bond breaking resulting in dissociation or structural rearrangement. It is proposed that, in such cases, a better quantitative indicator for the strength of the bond is the activation energy required for its fission. o ‐Phenelylene bis(nitrene) 1 is computed to have the most negative CC BDE for an observable species. Under cryogenic conditions, activation energy for the dissociation of this bond has been measured as only 2.8 kcal/mol, making it the weakest that we know of. An explanation based on the formation of two new bonds as responsible for this extremely weak bond is given.
科研通智能强力驱动
Strongly Powered by AbleSci AI