Theoretical study of silsesquioxane organometallic complex structure and IR spectrum. II. Interpretation of the IR spectrum

I. E. Davidova; L. A. Gribov; I. V. Maslov; V. Dufaud; G. P. Niccolai; F. Bayard; J. M. Basset

doi:10.1016/S0022-2860(97)00373-6

Theoretical study of silsesquioxane organometallic complex structure and IR spectrum. II. Interpretation of the IR spectrum

I. E. Davidova, L. A. Gribov^*, I. V. Maslov, V. Dufaud, G. P. Niccolai, F. Bayard, J. M. Basset

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

On the basis of the parameters identified in the first paper of this series of two, the spectral distribution curves of the absorption coefficient in the IR spectral interval for a silsesquioxane organometallic complex were calculated. Good agreement with experimental data was obtained. A detailed interpretation of the spectra was made, and it was shown that the most of the bands in the spectra are the result of superposition of a large number of vibrations. Conclusions about the structure of the investigated molecules were made.

Original language	English (US)
Pages (from-to)	89-106
Number of pages	18
Journal	Journal of Molecular Structure
Volume	443
Issue number	1-3
DOIs	https://doi.org/10.1016/S0022-2860(97)00373-6
State	Published - Feb 23 1998
Externally published	Yes

Keywords

IR spectrum intensities
Molecular modeling
Normal coordinat analysis
Organometallic complex
Theoretical calculations of IR spectrum

ASJC Scopus subject areas

Analytical Chemistry
Spectroscopy
Organic Chemistry
Inorganic Chemistry

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10.1016/S0022-2860(97)00373-6

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title = "Theoretical study of silsesquioxane organometallic complex structure and IR spectrum. II. Interpretation of the IR spectrum",

abstract = "On the basis of the parameters identified in the first paper of this series of two, the spectral distribution curves of the absorption coefficient in the IR spectral interval for a silsesquioxane organometallic complex were calculated. Good agreement with experimental data was obtained. A detailed interpretation of the spectra was made, and it was shown that the most of the bands in the spectra are the result of superposition of a large number of vibrations. Conclusions about the structure of the investigated molecules were made.",

keywords = "IR spectrum intensities, Molecular modeling, Normal coordinat analysis, Organometallic complex, Theoretical calculations of IR spectrum",

author = "Davidova, {I. E.} and Gribov, {L. A.} and Maslov, {I. V.} and V. Dufaud and Niccolai, {G. P.} and F. Bayard and Basset, {J. M.}",

year = "1998",

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doi = "10.1016/S0022-2860(97)00373-6",

language = "English (US)",

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pages = "89--106",

journal = "Journal of Molecular Structure",

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T1 - Theoretical study of silsesquioxane organometallic complex structure and IR spectrum. II. Interpretation of the IR spectrum

AU - Davidova, I. E.

AU - Gribov, L. A.

AU - Maslov, I. V.

AU - Dufaud, V.

AU - Niccolai, G. P.

AU - Bayard, F.

AU - Basset, J. M.

PY - 1998/2/23

Y1 - 1998/2/23

N2 - On the basis of the parameters identified in the first paper of this series of two, the spectral distribution curves of the absorption coefficient in the IR spectral interval for a silsesquioxane organometallic complex were calculated. Good agreement with experimental data was obtained. A detailed interpretation of the spectra was made, and it was shown that the most of the bands in the spectra are the result of superposition of a large number of vibrations. Conclusions about the structure of the investigated molecules were made.

AB - On the basis of the parameters identified in the first paper of this series of two, the spectral distribution curves of the absorption coefficient in the IR spectral interval for a silsesquioxane organometallic complex were calculated. Good agreement with experimental data was obtained. A detailed interpretation of the spectra was made, and it was shown that the most of the bands in the spectra are the result of superposition of a large number of vibrations. Conclusions about the structure of the investigated molecules were made.

KW - IR spectrum intensities

KW - Molecular modeling

KW - Normal coordinat analysis

KW - Organometallic complex

KW - Theoretical calculations of IR spectrum

UR - http://www.scopus.com/inward/record.url?scp=0032559558&partnerID=8YFLogxK

U2 - 10.1016/S0022-2860(97)00373-6

DO - 10.1016/S0022-2860(97)00373-6

M3 - Article

AN - SCOPUS:0032559558

SN - 0022-2860

VL - 443

SP - 89

EP - 106

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

IS - 1-3

ER -

Theoretical study of silsesquioxane organometallic complex structure and IR spectrum. II. Interpretation of the IR spectrum

Abstract

Keywords

ASJC Scopus subject areas

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