title: Insights into the enhanced Ce[triple bond, length as m-dash]N triple bond in the HCe[triple bond, length as m-dash]N molecule.
abstract: Herein, an experimental study of the vibrational spectra of HCeN was carried out in solid argon, followed by theoretical investigations of molecular structures and the nature of Ce[triple bond, length as m-dash]N bond. The absorption band at 937.7 cm-1with the 1.031114N/15N isotopic shift ratio is characteristic of Ce[triple bond, length as m-dash]N stretching band for HCeN, showing a 94 cm-1higher shift relative to that of the diatomic CeN molecule. This large frequency shift indicates a much stronger Ce[triple bond, length as m-dash]N bond in HCeN, which is confirmed by DFT calculations. Qualitative orbital interaction and orbital composition analyses suggest that the addition of the H ligand to the Ce center will activate the 4f valence shell and strengthen the covalent bond between Ce and N, which may contribute to enhance the Ce[triple bond, length as m-dash]N triple bond in the HCeN molecule.
authors.affiliation: China Academy of Engineering and Physics, Mianshan Road, Mianyang, 621907, P. R. China. shuaimb@sina.com.
authors.forename: Zhen
authors.initials: Z
authors.lastname: Pu
authors.affiliation: Shanghai Key Lab of Chemical Assessment and Sustainability School of Chemical Science and Engineering, Tongji University, 1239 Siping Road, Shanghai, 200092, P. R. China. xfwang@tongji.edu.cn.
authors.forename: Wenjie
authors.initials: W
authors.lastname: Yu
authors.affiliation: Institute of Theoretical and Computational Chemistry Shaanxi key Laboratory of Catalysis, School of Chemical & Environmental Science, Shaanxi University of Technology, Hanzhong, 723000, P. R. China. soumya029@yahoo.in.
authors.forename: Soumendra K
authors.initials: SK
authors.lastname: Roy
authors.affiliation: China Academy of Engineering and Physics, Mianshan Road, Mianyang, 621907, P. R. China. shuaimb@sina.com.
authors.forename: Chaoyang
authors.initials: C
authors.lastname: Li
authors.affiliation: China Academy of Engineering and Physics, Mianshan Road, Mianyang, 621907, P. R. China. shuaimb@sina.com.
authors.forename: Bingyun
authors.initials: B
authors.lastname: Ao
authors.affiliation: China Academy of Engineering and Physics, Mianshan Road, Mianyang, 621907, P. R. China. shuaimb@sina.com.
authors.forename: Tianwei
authors.initials: T
authors.lastname: Liu
authors.affiliation: China Academy of Engineering and Physics, Mianshan Road, Mianyang, 621907, P. R. China. shuaimb@sina.com.
authors.forename: Maobing
authors.identifier: http://orcid.org/0000-0003-4608-3609
authors.initials: M
authors.lastname: Shuai
authors.affiliation: China Academy of Engineering and Physics, Mianshan Road, Mianyang, 621907, P. R. China. shuaimb@sina.com.
authors.forename: Xuefeng
authors.initials: X
authors.lastname: Wang