Oxidation mechanism of an embedded five-member ring on a surface of a carbonaceous particle with atomic oxygen has been studied employing G3(MP2,CC)//B3LYP/6-311G* potential energy surface calculations for C₁₅H₉ + O reactions. Temperature- and pressure-dependent reaction rate constants have been evaluated using the RRKM – Master Equation approach. The mechanism involves barrierless oxygen atom addition to a carbon atom on a free edge of a five-member ring followed by migration of the H atom from the attacked C atom to an ortho position followed by the five-member ring opening and elimination of the CO group, with the five-member ring being fully destroyed. When the embedded ring has three common sides with surrounding six-member rings and one free-edge carbon atom, the only product is the 4-phenanthrenyl radical. When the embedded ring has two common sides with the six-member rings and two free-edge C atoms, two different decarbonylation products possessing a phenalene core can be formed depending on the direction of the 1,2-H shift.

利用G3（MP2，CC）// B3LYP / 6-311G * C ₁₅ H ₉ + O反应的势能面计算，研究了含氧原子在碳质颗粒表面上嵌入的五元环的氧化机理。温度和压力相关的反应速率常数已使用RRKM – Master Equation方法进行了评估。该机理涉及在五元环的自由边缘上向碳原子无障碍加氧，然后使H原子从被攻击的C原子迁移至邻位位置，然后打开五元环并消除一氧化碳基团，同时将五元环完全摧毁。当嵌入的环具有三个共同的侧面，并带有周围的六元环和一个自由边缘的碳原子时，唯一的产物是4-菲基。当嵌入的环具有六个成员环和两个自由边缘的C原子的两个公共侧时，取决于1,2-H移位的方向，可以形成两个不同的具有菲核的脱羰基产物。