A molecular orbital rationalization of ligand effects in N2 activation

Alireza Ariafard*, Nigel J. Brookes, Robert Stranger, Brian F. Yates

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    13 Citations (Scopus)


    Molecular orbital theory has been used to study a series of [(μ-N 2)-{ML3}2] complexes as models for dinitrogen activation, with M = Mo, Ta, W, Re and L = NH2, PH2, AsH2, SbH2 and N(BH2)2. The main aims of this study have been to provide a thorough electronic analysis of the complexes and to extend previous work involving molecular orbital analyses. Molecular orbitaldiagrams have been used to rationalize why for L = NH 2 ligand rotation is important for the singlet state but not the triplet, to confirm the effect of ligand itdonation, and to rationalize the importance of the metal d-electron configuration. The outcomes of this study will assist with a more in-depth understanding of the electronic basis for N2 activation and allow clearer predictions to be made about the structure and multiplicity of systems involved in transition-metal catalysis.

    Original languageEnglish
    Pages (from-to)6119-6124
    Number of pages6
    JournalChemistry - A European Journal
    Issue number20
    Publication statusPublished - 7 Jul 2008


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