Fanfrlík Jindřich, Zierkiewicz Wiktor, Švec Petr, Růžičková Zdeňka, Řezáč Jan, Michalczyk Mariusz, Růžička Aleš, Michalska Danuta, Hobza Pavel
Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nam. 2, 166 10, Prague 6, Czech Republic.
Faculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370, Wrocław, Poland.
J Mol Model. 2017 Oct 30;23(11):328. doi: 10.1007/s00894-017-3502-x.
This paper presents a study of pnictogen bonding in a series of pyrazine•PnX (Pn = P, As, Sb and X = F, Cl, Br) complexes. The whole series was studied computationally. Moreover, the pyrazine complexes with PCl and SbCl were prepared and characterized experimentally. It was found that the Pn-N distances are only slightly elongated when compared to the sum of covalent radii. The conformation of PnX changed considerably upon the complex formation, which resulted in a significant change of the dipole moment of the PnX fragment and a considerably more positive σ-hole on the pnictogen atom. Finally, interaction energies were decomposed in order to provide a deeper insight into the nature of the studied pnictogen-bonded complexes. Graphical abstract The conformation of PnX5 changed considerably upon the complex formation, which resulted in a considerably more positive σ-hole on the pnictogen atom.
本文介绍了对一系列吡嗪•PnX（Pn = P、As、Sb且X = F、Cl、Br）配合物中氮族元素键合的研究。对整个系列进行了计算研究。此外，制备了与PCl和SbCl形成的吡嗪配合物并进行了实验表征。结果发现，与共价半径之和相比，Pn-N距离仅略有延长。形成配合物后，PnX的构象发生了显著变化，这导致PnX片段的偶极矩发生显著变化，且氮族元素原子上的σ-空穴明显更正。最后，对相互作用能进行了分解，以便更深入地了解所研究的氮族元素键合配合物的性质。图形摘要 形成配合物后，PnX5的构象发生了显著变化，这导致氮族元素原子上的σ-空穴明显更正。
