Structures and Reactions of P_2N_2: A Hybrid of Elemental N_2 and P_4?

Ohyun Kwon; Philip M. Almond; Michael L. McKee

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Structures and Reactions of P_2N_2: A Hybrid of Elemental N_2 and P_4?

机译：P_2N_2的结构和反应：元素N_2和P_4的杂化？

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A systematic study of all possible tetraatomic P_2N_2 structures has been made at the B3LYP/6-311 + G(2df) and CASPT2(12e,12o)/ANO-L levels. A closed-shell butterfly C_(2v) structure (A) is predicted to have the lowest energy on the tetraatomic P_2N_2 potential energy surface. The energies for dissociation of P_2N_2 to two P ≡ N or to N_2 and P_2 have been examined. A closed-shell quasi-tetrahedral C_(2v) structure of P_2N_2 (B) and a linear open-shell singlet P-N ≡ N-P (E~*) have been found to be kinetically stable to fragmentation or rearrangement at the CASPT2/ANO-L level. Several transition states have significant biradical character which reflects the orbital crossings that are found along reaction paths of least motion. The fragmentation reaction of P-N ≡ N-P to 2P ≡ N involves a trans-bent transition state that has a strong similarity to a known transition metal reaction.

机译：在B3LYP / 6-311 + G（2df）和CASPT2（12e，12o）/ ANO-L水平上对所有可能的四原子P_2N_2结构进行了系统研究。预测闭壳蝴蝶C_（2v）结构（A）在四原子P_2N_2势能面上具有最低的能量。研究了将P_2N_2解离为两个P≡N或解离为N_2和P_2的能量。已发现P_2N_2（B）的封闭壳准四面体C_（2v）结构和线性开壳单重态PN（NP（E〜*）在CASPT2 / ANO-L处对断裂或重排具有动力学稳定性。水平。几个过渡态具有显着的双自由基特征，反映了沿着最小运动的反应路径发现的轨道交叉。 P-N≡N-P到2P≡N的断裂反应涉及一个跨折态过渡态，该态与已知的过渡金属反应具有很强的相似性。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第29期|共7页
作者
Ohyun Kwon; Philip M. Almond; Michael L. McKee;
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中图分类物理化学（理论化学）、化学物理学;
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1. Structures and Reactions of P_2N_2: A Hybrid of Elemental N_2 and P_4? [J] . Ohyun Kwon, Philip M. Almond, Michael L. McKee The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第29期

机译：P_2N_2的结构和反应：元素N_2和P_4的杂化？
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Structures and Reactions of P_2N_2: A Hybrid of Elemental N_2 and P_4?

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