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Electronic and geometric structure of cationic and neutral chromium and molybdenum ammonia complexes. | LitMetric

Electronic and geometric structure of cationic and neutral chromium and molybdenum ammonia complexes.

J Chem Phys

Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, USA.

Published: July 2021

AI Article Synopsis

  • - High-level quantum chemical methods are utilized to analyze the geometric and electronic structures of cobalt and molybdenum ammonia complexes (M(NH) for M = Cr, Mo) with varying numbers of ammonia ligands.
  • - These complexes exhibit a unique dual shell electronic structure, where the inner metal orbitals (3d or 4d) and outer diffuse orbitals are nearly independent during electronic excitations.
  • - The study reveals significant geometric differences between Cr and Mo complexes, with Mo showing stable octahedral geometry while Cr exhibits a Jahn-Teller distorted structure, and it highlights the competitive energy of hexa- and tetra-coordinated forms.

Article Abstract

High level quantum chemical approaches are used to study the geometric and electronic structures of M(NH) and M(NH) (M = Cr, Mo for n = 1-6). These complexes possess a dual shell electronic structure of the inner metal (3d or 4d) orbitals and the outer diffuse orbitals surrounding the periphery of the complex. Electronic excitations reveal these two shells to be virtually independent of the other. Molybdenum and chromium ammonia complexes are found to differ significantly in geometry with the former adopting an octahedral geometry and the latter a Jahn-Teller distorted octahedral structure where only the axial distortion is stable. The hexa-coordinated complexes and the tetra-coordinated complexes with two ammonia molecules in the second solvation shell are found to be energetically competitive. Electronic excitation energies and computed IR spectra are provided to allow the two isomers to be experimentally distinguished. This work is a component of an ongoing effort to study the periodic trends of transition metal solvated electron precursors.

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Source
http://dx.doi.org/10.1063/5.0054648DOI Listing

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