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

    Research output: Contribution to journalArticle

    31 Citations (Scopus)

    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)

    Cite this

    Alexander, Bruce D. ; Dines, Trevor J. ; Longhurst, Rayne W. / DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes. In: Chemical Physics. 2008 ; Vol. 352, No. 1-3. pp. 19-27.
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    title = "DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes",
    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.",
    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)",
    author = "Alexander, {Bruce D.} and Dines, {Trevor J.} and Longhurst, {Rayne W.}",
    year = "2008",
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    language = "English",
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    publisher = "Elsevier",
    number = "1-3",

    }

    DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes. / Alexander, Bruce D.; Dines, Trevor J.; Longhurst, Rayne W.

    In: Chemical Physics, Vol. 352, No. 1-3, 03.09.2008, p. 19-27.

    Research output: Contribution to journalArticle

    TY - JOUR

    T1 - DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes

    AU - Alexander, Bruce D.

    AU - Dines, Trevor J.

    AU - Longhurst, Rayne W.

    PY - 2008/9/3

    Y1 - 2008/9/3

    N2 - 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.

    AB - 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.

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    KW - 3MLCT EXCITED-STATES

    KW - FORCE-CONSTANTS

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    KW - 2,2'-BIPYRIDINE

    KW - RUTHENIUM(II)

    KW - DENSITY

    KW - IRON(II)

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