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

doi:10.1016/j.chemphys.2008.05.010

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 journal › Article › peer-review

39 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 language	English
Pages (from-to)	19-27
Number of pages	9
Journal	Chemical Physics
Volume	352
Issue number	1-3
DOIs	https://doi.org/10.1016/j.chemphys.2008.05.010
Publication status	Published - 3 Sept 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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10.1016/j.chemphys.2008.05.010

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@article{82eb21affead49d99c4c454c5df6a69e,

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",

month = sep,

day = "3",

doi = "10.1016/j.chemphys.2008.05.010",

language = "English",

volume = "352",

pages = "19--27",

journal = "Chemical Physics",

issn = "0301-0104",

publisher = "Elsevier",

number = "1-3",

}

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.

KW - resonance Raman spectroscopy

KW - FTIR spectroscopy

KW - metal complexes

KW - DFT

KW - quantum chemistry

KW - normal coordinate analysis

KW - RESONANCE RAMAN-SPECTRA

KW - NORMAL-COORDINATE ANALYSIS

KW - 3MLCT EXCITED-STATES

KW - FORCE-CONSTANTS

KW - SPECTROSCOPY

KW - TRIS(BIPYRIDINE)RUTHENIUM(II)

KW - 2,2'-BIPYRIDINE

KW - RUTHENIUM(II)

KW - DENSITY

KW - IRON(II)

U2 - 10.1016/j.chemphys.2008.05.010

DO - 10.1016/j.chemphys.2008.05.010

M3 - Article

SN - 0301-0104

VL - 352

SP - 19

EP - 27

JO - Chemical Physics

JF - Chemical Physics

IS - 1-3

ER -

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

Abstract

Keywords

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