Trends in Inversion Barriers IV. The Group 15 Analogous of Pyrrole

Silke Pelzer; Karin Wichmann; Ralf Wesendrup; Peter Schwerdtfeger

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Trends in Inversion Barriers IV. The Group 15 Analogous of Pyrrole

机译：倒置壁垒的趋势IV。第15组吡咯

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The inversion process of pyrrole, phosphole, arsole, stibole, and bismole is analyzed in detail by using ab initio and density functional techniques. The results are compared with the corresponding divinyl and diethyl compounds, HM(C_2H_3)_2 and HM(C_2H_5)_2, respectively (M = N, P, As, Sb, and Bi). The inversion barrier increases down the Group 15 elements and from the cyclic, via the divinyl to the diethyl compounds. The inversion process can be rationalized in terms of a second-order Jahn-Teller distortion using HOMO/LUMO energy differences. B3LYP calculations predict that fluorination of the pyrrole ring leads to nonplanar structures of both the tetra- and pentafluoropyrrole.

机译：通过使用从头算和密度泛函技术，详细分析了吡咯，磷脂，芳醚，stibole和铋的转化过程。将结果分别与相应的二乙烯基和二乙基化合物HM（C_2H_3）_2和HM（C_2H_5）_2比较（M = N，P，As，Sb和Bi）。转化阻挡层通过二乙烯基到二乙基化合物降低了第15组元素的含量，并从环状化合物中降低了其含量。可以使用HOMO / LUMO能量差根据二阶Jahn-Teller失真来合理化反演过程。 B3LYP计算预测，吡咯环的氟化会导致四氟吡咯和五氟吡咯的非平面结构。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第26期|共8页
作者
Silke Pelzer; Karin Wichmann; Ralf Wesendrup; Peter Schwerdtfeger;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Trends in Inversion Barriers IV. The Group 15 Analogous of Pyrrole [J] . Silke Pelzer, Karin Wichmann, Ralf Wesendrup, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第26期

机译：倒置壁垒的趋势IV。第15组吡咯
2. Theoretical insight into pyrrole inversion and planarity in 5,10,15,20-tetraphenylsapphyrin and 5,10,15,20-tetraphenyl-26,28-diheterosapphyrins with two O, S, or Se atoms [J] . Cardenas-Jiron GI, Venegas C, Lopez R, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第35期

机译：对具有两个O，S或Se原子的5,10,15,20-四苯基沙弗林和5,10,15,20-四苯基-26,28-二杂沙弗林中吡咯反转和平面度的理论认识
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Trends in Inversion Barriers IV. The Group 15 Analogous of Pyrrole

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