Vibrational spectroscopic and force field studies of organorhenium(VII) trioxides-I. Methyltrioxorhenium(VII), ethyltrioxorhenium(VII) and (n-propyl)trioxorhenium(VII)

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Abstract

The infrared absorption spectra of the alkyltrioxorhenium(VII) compounds, methyl-, ethyl-, and (n-propyl)trioxorhenium(VII) have been recorded and analyzed. The Raman spectrum could be obtained for the methyl compound, for which the IR and Raman spectra of a perdeuterated sample (CD3ReO3) were also examined. Full vibrational assignment is proposed for all three molecules. The band assignments were based on comparison with the spectra of similar molecules (e.g. alkylmercury halides) and supported or improved by normal coordinate analysis. For the CH3ReO3, a hybrid orbital force field (HOFF) was used while for C2H5ReO3 and (n-CH3H7)ReO3 a common simplified valence force field was obtained from an overlay calculation. The influence of size and conformation of the alkyl group on the vibrations of the ReO3 moiety is discussed.

Original languageEnglish
Pages (from-to)2039-2057
Number of pages19
JournalSpectrochimica Acta Part A: Molecular Spectroscopy
Volume50
Issue number12
DOIs
Publication statusPublished - 1994

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Raman scattering
Molecules
Infrared absorption
Conformations
Absorption spectra

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  • Engineering(all)

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@article{e5dbc50911994708872f731981d7a7cd,
title = "Vibrational spectroscopic and force field studies of organorhenium(VII) trioxides-I. Methyltrioxorhenium(VII), ethyltrioxorhenium(VII) and (n-propyl)trioxorhenium(VII)",
abstract = "The infrared absorption spectra of the alkyltrioxorhenium(VII) compounds, methyl-, ethyl-, and (n-propyl)trioxorhenium(VII) have been recorded and analyzed. The Raman spectrum could be obtained for the methyl compound, for which the IR and Raman spectra of a perdeuterated sample (CD3ReO3) were also examined. Full vibrational assignment is proposed for all three molecules. The band assignments were based on comparison with the spectra of similar molecules (e.g. alkylmercury halides) and supported or improved by normal coordinate analysis. For the CH3ReO3, a hybrid orbital force field (HOFF) was used while for C2H5ReO3 and (n-CH3H7)ReO3 a common simplified valence force field was obtained from an overlay calculation. The influence of size and conformation of the alkyl group on the vibrations of the ReO3 moiety is discussed.",
author = "J. Mink and G. Keresztury and A. Stirling and Herrmann, {W. A.}",
year = "1994",
doi = "10.1016/0584-8539(93)E0024-Q",
language = "English",
volume = "50",
pages = "2039--2057",
journal = "Spectrochimica Acta - Part A Molecular Spectroscopy",
issn = "0584-8539",
publisher = "Pergamon Press Ltd.",
number = "12",

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TY - JOUR

T1 - Vibrational spectroscopic and force field studies of organorhenium(VII) trioxides-I. Methyltrioxorhenium(VII), ethyltrioxorhenium(VII) and (n-propyl)trioxorhenium(VII)

AU - Mink, J.

AU - Keresztury, G.

AU - Stirling, A.

AU - Herrmann, W. A.

PY - 1994

Y1 - 1994

N2 - The infrared absorption spectra of the alkyltrioxorhenium(VII) compounds, methyl-, ethyl-, and (n-propyl)trioxorhenium(VII) have been recorded and analyzed. The Raman spectrum could be obtained for the methyl compound, for which the IR and Raman spectra of a perdeuterated sample (CD3ReO3) were also examined. Full vibrational assignment is proposed for all three molecules. The band assignments were based on comparison with the spectra of similar molecules (e.g. alkylmercury halides) and supported or improved by normal coordinate analysis. For the CH3ReO3, a hybrid orbital force field (HOFF) was used while for C2H5ReO3 and (n-CH3H7)ReO3 a common simplified valence force field was obtained from an overlay calculation. The influence of size and conformation of the alkyl group on the vibrations of the ReO3 moiety is discussed.

AB - The infrared absorption spectra of the alkyltrioxorhenium(VII) compounds, methyl-, ethyl-, and (n-propyl)trioxorhenium(VII) have been recorded and analyzed. The Raman spectrum could be obtained for the methyl compound, for which the IR and Raman spectra of a perdeuterated sample (CD3ReO3) were also examined. Full vibrational assignment is proposed for all three molecules. The band assignments were based on comparison with the spectra of similar molecules (e.g. alkylmercury halides) and supported or improved by normal coordinate analysis. For the CH3ReO3, a hybrid orbital force field (HOFF) was used while for C2H5ReO3 and (n-CH3H7)ReO3 a common simplified valence force field was obtained from an overlay calculation. The influence of size and conformation of the alkyl group on the vibrations of the ReO3 moiety is discussed.

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U2 - 10.1016/0584-8539(93)E0024-Q

DO - 10.1016/0584-8539(93)E0024-Q

M3 - Article

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EP - 2057

JO - Spectrochimica Acta - Part A Molecular Spectroscopy

JF - Spectrochimica Acta - Part A Molecular Spectroscopy

SN - 0584-8539

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ER -