DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes

Bruce D. Alexander, Trevor J. Dines, Rayne W. Longhurst

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    Abstract

    Structures of the [M(bpy)(3)](2+) complexes (M = Fe and Ru) have been calculated at the B3-LYP/DZVP level. IR and Raman spectra were calculated using the optimised geometries, employing a scaled quantum chemical force field, and compared with an earlier normal coordinate analysis of [Ru(bpy)(3) ](2+) which was based upon experimental data alone, and the use of a simplified model. The results of the calculations provide a highly satisfactory fit to the experimental data and the normal coordinate analyses, in terms of potential energy distributions, allow a detailed understanding of the vibrational spectra of both complexes. Evidence is presented for Jahn-Teller distortion in the E-1 MLCT excited state. (C) 2008 Elsevier B.V. All rights reserved.

    Original languageEnglish
    Pages (from-to)19-27
    Number of pages9
    JournalChemical Physics
    Volume352
    Issue number1-3
    DOIs
    Publication statusPublished - 3 Sep 2008

    Keywords

    • resonance Raman spectroscopy
    • FTIR spectroscopy
    • metal complexes
    • DFT
    • quantum chemistry
    • normal coordinate analysis
    • RESONANCE RAMAN-SPECTRA
    • NORMAL-COORDINATE ANALYSIS
    • 3MLCT EXCITED-STATES
    • FORCE-CONSTANTS
    • SPECTROSCOPY
    • TRIS(BIPYRIDINE)RUTHENIUM(II)
    • 2,2'-BIPYRIDINE
    • RUTHENIUM(II)
    • DENSITY
    • IRON(II)

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