ABSTRACT

The hydrogen-peroxide encapsulation into C₆₀ is evaluated using the DFT (M06-2X) and B2PLYPD as well MP2 calculations in the standard 6-31++G** and 6-311++G** basis sets. The H₂O₂ encapsulation is attractive, yielding an energy gain of about 12 kcal/mol. Such substantial encapsulation energy could allow for the high-temperature and high pressure synthesis (originally used for encapsulation of rare gases in fullerenes) of H₂O₂@C₆₀ which has otherwise been observed only in a form of encapsulation into an open-cage C₆₀ derivative. The calculated structural characteristics and IR vibrational spectrum are presented, too.

摘要

使用标准 6-31++G** 和 6-311++G** 基组中的 DFT (M06-2X) 和 B2PLYPD 以及 MP2 计算评估过氧化氢封装到 C _60中。H ₂ O ₂封装很有吸引力，产生约 12 kcal/mol 的能量增益。_{如此大量的封装能量可以允许 H 2} O ₂ @C ₆₀的高温和高压合成（最初用于将稀有气体封装在富勒烯中），否则只能以封装到开放笼中的形式观察到C ₆₀衍生物。还给出了计算的结构特征和红外振动光谱。