Jump to main content
Jump to site search

Issue 12, 2017
Previous Article Next Article

Insights into the enhanced Ce<img border='0' src='http://www.rsc.org/images/entities/h2_char_e002.gif' alt='[triple bond, length as m-dash]'/>N triple bond in the HCe<img border='0' src='http://www.rsc.org/images/entities/h2_char_e002.gif' alt='[triple bond, length as m-dash]'/>N molecule

Author affiliations

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−1 with the 1.0311 14N/15N isotopic shift ratio is characteristic of Ce[triple bond, length as m-dash]N stretching band for HCeN, showing a 94 cm−1 higher 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.

Graphical abstract: Insights into the enhanced Ce<img border='0' src='http://www.rsc.org/images/entities/char_e002.gif' alt='[triple bond, length as m-dash]'/>N triple bond in the HCe<img border='0' src='http://www.rsc.org/images/entities/char_e002.gif' alt='[triple bond, length as m-dash]'/>N molecule

Back to tab navigation

Supplementary files

Publication details

The article was received on 19 Jan 2017, accepted on 23 Feb 2017 and first published on 23 Feb 2017


Article type: Paper
DOI: 10.1039/C7CP00419B
Citation: Phys. Chem. Chem. Phys., 2017,19, 8216-8222
  •   Request permissions

    Insights into the enhanced Ce<img border='0' src='http://www.rsc.org/images/entities/h2_char_e002.gif' alt='[triple bond, length as m-dash]'/>N triple bond in the HCe<img border='0' src='http://www.rsc.org/images/entities/h2_char_e002.gif' alt='[triple bond, length as m-dash]'/>N molecule

    Z. Pu, W. Yu, S. K. Roy, C. Li, B. Ao, T. Liu, M. Shuai and X. Wang, Phys. Chem. Chem. Phys., 2017, 19, 8216
    DOI: 10.1039/C7CP00419B

Search articles by author

Spotlight

Advertisements