Gas-phase structure and vibrational properties of trifluoromethyl trifluoromethanesulfonate, CF3SO2OCF3

Maria E. Tuttolomondo; Pablo E. Arganaraz; Eduardo L. Varetti; Stuart A. Hayes; Derek A. Wann; Heather E. Robertson; David W. H. Rankin; Aida Ben Altabef

doi:10.1002/ejic.200600940

Gas-phase structure and vibrational properties of trifluoromethyl trifluoromethanesulfonate, CF₃SO₂OCF₃

Maria E. Tuttolomondo, Pablo E. Arganaraz, Eduardo L. Varetti, Stuart A. Hayes, Derek A. Wann, Heather E. Robertson, David W. H. Rankin, Aida Ben Altabef

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

Abstract

Trifluoromethyl trifluoromethanesulfonate, CF₃SO₂OCF₃, has been synthesised and its gas-phase structure determined from electron-diffraction data. This structural study was supported by HF, MP2 and DFT (B3LYP and B1B95) calculations, which revealed a strong dependence of the theoretical structure on the polarisation of the basis set. Infrared spectra for the gas and solid and a Raman spectrum for the liquid were obtained, and the observed bands were assigned. The experimental vibrational data, along with theoretical (B3LYP) force constants, were used to define a scaled quantum mechanical force field, which enabled reproduction of the measured frequencies with a final root-mean-square deviation of 6 cm^-1.

Original language	English
Pages (from-to)	1381-1389
Number of pages	9
Journal	European journal of inorganic chemistry
DOIs	https://doi.org/10.1002/ejic.200600940
Publication status	Published - 2007

Keywords / Materials (for Non-textual outputs)

electron diffraction
IR spectroscopy
Raman spectroscopy
structure elucidation
ab initio calculations
MOLECULAR-ORBITAL METHODS
GAUSSIAN-BASIS SETS
VALENCE BASIS-SETS
AB-INITIO CALCULATIONS
ELECTRON-DIFFRACTION
CRYSTAL-STRUCTURE
2ND-ROW ELEMENTS
FORCE-CONSTANTS
ATOMS
CONFORMATION

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10.1002/ejic.200600940

Cite this

@article{bb103dcd6a5146198d35fcafc159e067,

title = "Gas-phase structure and vibrational properties of trifluoromethyl trifluoromethanesulfonate, CF3SO2OCF3",

abstract = "Trifluoromethyl trifluoromethanesulfonate, CF3SO2OCF3, has been synthesised and its gas-phase structure determined from electron-diffraction data. This structural study was supported by HF, MP2 and DFT (B3LYP and B1B95) calculations, which revealed a strong dependence of the theoretical structure on the polarisation of the basis set. Infrared spectra for the gas and solid and a Raman spectrum for the liquid were obtained, and the observed bands were assigned. The experimental vibrational data, along with theoretical (B3LYP) force constants, were used to define a scaled quantum mechanical force field, which enabled reproduction of the measured frequencies with a final root-mean-square deviation of 6 cm-1.",

keywords = "electron diffraction, IR spectroscopy, Raman spectroscopy, structure elucidation, ab initio calculations, MOLECULAR-ORBITAL METHODS, GAUSSIAN-BASIS SETS, VALENCE BASIS-SETS, AB-INITIO CALCULATIONS, ELECTRON-DIFFRACTION, CRYSTAL-STRUCTURE, 2ND-ROW ELEMENTS, FORCE-CONSTANTS, ATOMS, CONFORMATION",

author = "Tuttolomondo, {Maria E.} and Arganaraz, {Pablo E.} and Varetti, {Eduardo L.} and Hayes, {Stuart A.} and Wann, {Derek A.} and Robertson, {Heather E.} and Rankin, {David W. H.} and {Ben Altabef}, Aida",

year = "2007",

doi = "10.1002/ejic.200600940",

language = "English",

pages = "1381--1389",

journal = "European journal of inorganic chemistry",

issn = "1434-1948",

publisher = "Wiley-VCH",

}

TY - JOUR

T1 - Gas-phase structure and vibrational properties of trifluoromethyl trifluoromethanesulfonate, CF3SO2OCF3

AU - Tuttolomondo, Maria E.

AU - Arganaraz, Pablo E.

AU - Varetti, Eduardo L.

AU - Hayes, Stuart A.

AU - Wann, Derek A.

AU - Robertson, Heather E.

AU - Rankin, David W. H.

AU - Ben Altabef, Aida

PY - 2007

Y1 - 2007

N2 - Trifluoromethyl trifluoromethanesulfonate, CF3SO2OCF3, has been synthesised and its gas-phase structure determined from electron-diffraction data. This structural study was supported by HF, MP2 and DFT (B3LYP and B1B95) calculations, which revealed a strong dependence of the theoretical structure on the polarisation of the basis set. Infrared spectra for the gas and solid and a Raman spectrum for the liquid were obtained, and the observed bands were assigned. The experimental vibrational data, along with theoretical (B3LYP) force constants, were used to define a scaled quantum mechanical force field, which enabled reproduction of the measured frequencies with a final root-mean-square deviation of 6 cm-1.

AB - Trifluoromethyl trifluoromethanesulfonate, CF3SO2OCF3, has been synthesised and its gas-phase structure determined from electron-diffraction data. This structural study was supported by HF, MP2 and DFT (B3LYP and B1B95) calculations, which revealed a strong dependence of the theoretical structure on the polarisation of the basis set. Infrared spectra for the gas and solid and a Raman spectrum for the liquid were obtained, and the observed bands were assigned. The experimental vibrational data, along with theoretical (B3LYP) force constants, were used to define a scaled quantum mechanical force field, which enabled reproduction of the measured frequencies with a final root-mean-square deviation of 6 cm-1.

KW - electron diffraction

KW - IR spectroscopy

KW - Raman spectroscopy

KW - structure elucidation

KW - ab initio calculations

KW - MOLECULAR-ORBITAL METHODS

KW - GAUSSIAN-BASIS SETS

KW - VALENCE BASIS-SETS

KW - AB-INITIO CALCULATIONS

KW - ELECTRON-DIFFRACTION

KW - CRYSTAL-STRUCTURE

KW - 2ND-ROW ELEMENTS

KW - FORCE-CONSTANTS

KW - ATOMS

KW - CONFORMATION

U2 - 10.1002/ejic.200600940

DO - 10.1002/ejic.200600940

M3 - Article

SN - 1434-1948

SP - 1381

EP - 1389

JO - European journal of inorganic chemistry

JF - European journal of inorganic chemistry