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使用分子图形软件设计出多种CnP-4(n =1～ 7)的结构模型 ,并进行B3LYP密度泛函几何构型优化和振动频率计算 .最稳定的CP-4和C2 P-3 都是平面环状结构 .最稳定的CnP-4(n =3 ,5 ,7)结构在直碳链的一端连接 1个磷原子且另一端是P3 C的四元环的平面结构 .最稳定的CnP-4(n =4,6)结构在直碳链的一端连接 1个磷原子且另一端是P3 的三元环的锄状结构 .直碳链可与平面环的磷原子生成大π键 .大多数构型是由C2 ,C3 ,C4子结构以环状或链状方式组成的 .碳原子与磷原子以交替方式排列的结构数量少、能量高 .
A variety of structural models of CnP-4 (n = 1 ~ 7) were designed using molecular graphics software, and B3LYP density functional geometry optimization and vibrational frequency calculation were performed.The most stable CP-4 and C2 P-3 Planar ring structure.The most stable CnP-4 (n = 3, 5, 7) structure has a planar structure of a four-membered ring with one phosphorus atom attached to one end of a straight carbon chain and the other end is P3 C. The most stable CnP -4 (n = 4,6) structure is a hoe-like structure in which one phosphorus atom is connected to one end of a straight carbon chain and the other is a three-membered ring of P3. A straight carbon chain can generate a large π bond with a phosphorus atom in a plane ring. Most configurations consist of C2, C3, C4 substructures in a cyclic or chain fashion, with fewer carbon atoms and phosphorus atoms arranged in an alternating fashion with higher energy.