Jump to main content
Jump to site search

Issue 7, 2018
Previous Article Next Article

The role of Cr, Mo and W in the electronic delocalization and the metal–ring interaction in metallocene complexes

Author affiliations

Abstract

Metal influence over triple-decker, sandwich-like and pyramidal structured benzenes was studied by means of Energy Decomposition Analysis (Morokuma–Ziegler), combined with Extended Transition State Natural Orbitals for Chemical Valence, finding that metal–ring bonding was a covalent contribution of about 60% due to the bonding interaction between dxz and dyz, dx2y2 and dxy orbitals with pz orbitals, respectively, adapted by symmetry in the ring, to form π and δ bonding interactions. Finally, an important amount of electron density between the ring and the metal was found. This has a key role in the electron delocalization in this zone. This electronic delocalization was analysed via Induced Magnetic Field and Nucleus-Independent Chemical Shift calculations, finding a pattern between metal atomic radii and shielding tensor. Furthermore, similar behaviour for Mo and W, in the enhancement of the diatropic magnetic response, was displayed while Cr had a slightly lower diatropic character.

Graphical abstract: The role of Cr, Mo and W in the electronic delocalization and the metal–ring interaction in metallocene complexes

Back to tab navigation

Publication details

The article was received on 29 Jan 2018, accepted on 08 Feb 2018 and first published on 20 Feb 2018


Article type: Paper
DOI: 10.1039/C8NJ00510A
Citation: New J. Chem., 2018,42, 5334-5344
  •   Request permissions

    The role of Cr, Mo and W in the electronic delocalization and the metal–ring interaction in metallocene complexes

    D. Arias-Olivares, D. Páez-Hernández and R. Islas, New J. Chem., 2018, 42, 5334
    DOI: 10.1039/C8NJ00510A

Search articles by author

Spotlight

Advertisements