The unusual quadruple bonding of nitrogen in ThN

Zejie Fei, Jia-Qi Wang, Rulin Tang, Yuzhu Lu, Changcai Han, Yongtian Wang, Jing Hong, Changwu Dong, Han-Shi Hu, Xiao-Gen Xiong (), Chuangang Ning (), Hongtao Liu () and Jun Li
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Zejie Fei: Shanghai Institute of Applied Physics, Chinese Academy of Sciences
Jia-Qi Wang: Tsinghua University
Rulin Tang: Collaborative Innovation Center of Quantum Matter, Tsinghua University
Yuzhu Lu: Collaborative Innovation Center of Quantum Matter, Tsinghua University
Changcai Han: Shanghai Institute of Applied Physics, Chinese Academy of Sciences
Yongtian Wang: Shanghai Institute of Applied Physics, Chinese Academy of Sciences
Jing Hong: Shanghai Institute of Applied Physics, Chinese Academy of Sciences
Changwu Dong: Shanghai Institute of Applied Physics, Chinese Academy of Sciences
Han-Shi Hu: Tsinghua University
Xiao-Gen Xiong: Sun Yat-sen University
Chuangang Ning: Collaborative Innovation Center of Quantum Matter, Tsinghua University
Hongtao Liu: Shanghai Institute of Applied Physics, Chinese Academy of Sciences
Jun Li: Tsinghua University

Nature Communications, 2023, vol. 14, issue 1, 1-8

Abstract: Abstract Nitrogen has five valence electrons and can form a maximum of three shared electron-pair bonds to complete its octet, which suggests that its maximum bond order is three. With a joint anion photoelectron spectroscopy and quantum chemistry investigation, we report herein that nitrogen presents a quadruple bonding interaction with thorium in ThN. The quadruple Th≣N bond consists of two electron-sharing Th-N π bonds formed between the Th-6dxz/6dyz and N 2px/2py orbitals, one dative Th←N σ bond and one weak Th←N σ bonding interaction formed between Th-6dz2 and N 2s/2pz orbitals. The ThC molecule has also been investigated and proven to have a similar bonding pattern as ThN. Nonetheless, due to one singly occupied σ-bond, ThC is assigned a bond order of 3.5. Moreover, ThC has a longer bond length as well as a lower vibrational frequency in comparison with ThN.

Date: 2023
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DOI: 10.1038/s41467-023-43208-z

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