Conformational analysis of trifluoroacetyl triflate, CF3C(O)OSO2CF3: Experimental vibrational and DFT investigation

The conformations of trifluoroacetyl triflate, CF3C(O)OSO2CF3, were investigated through vibrational experimental methods (gas-phase FTIR, liquid-phase Raman, and Ar-matrix FTIR spectroscopy) and Density Functional Theory (DFT) calculations. A potential energy surface was computed using the B3P86 /6...

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Autores principales:	Spaltro, Agustín, Peluas, Melina Gisella, Della Védova, Carlos Omar, Romano, Rosana Mariel
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2024
Materias:	Química conformations matrix-FTIR gas-phase FTIR Raman DFT
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/178534
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-178534
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spelling	I19-R120-10915-1785342025-04-28T20:11:41Z http://sedici.unlp.edu.ar/handle/10915/178534 Conformational analysis of trifluoroacetyl triflate, CF<SUB>3</SUB>C(O)OSO<SUB>2</SUB>CF<SUB>3</SUB>: Experimental vibrational and DFT investigation Spaltro, Agustín Peluas, Melina Gisella Della Védova, Carlos Omar Romano, Rosana Mariel 2024-06-08 2025-04-28T15:15:49Z en Química conformations matrix-FTIR gas-phase FTIR Raman DFT The conformations of trifluoroacetyl triflate, CF3C(O)OSO2CF3, were investigated through vibrational experimental methods (gas-phase FTIR, liquid-phase Raman, and Ar-matrix FTIR spectroscopy) and Density Functional Theory (DFT) calculations. A potential energy surface was computed using the B3P86 /6-31+g(d) approximation as a function of the dihedral angles τ1 = CCOS and τ2 = COSC. The surface reveals three minima, which were further optimized using the B3LYP method with various basis sets (6-31++G(d), 6-311++G(d), tzvp and cc-pvtz). The global minimum corresponds to a syn-anti conformer (the CO double bound syn with respect the O−S single bond and the C−O single bond anti with respect to de S−C single bond). The other two minima represent enantiomeric syn-gauche forms. The Ar-matrix FTIR spectrum exhibited clear evidence of the presence of two conformers. Furthermore, the randomization process observed following broad-band UV-visible irradiation facilitated the identification of the IR absorption of each conformer. Based on the Ar-matrix FTIR experiments, the vapour phase of trifluoroacetyl triflate at room temperatures was composed of approximately 60-70% of the syn-anti conformer and 30-40% of the syn-gauche form. Facultad de Ciencias Exactas Centro de Química Inorgánica Articulo Articulo http://creativecommons.org/licenses/by-nc-nd/4.0/ Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) application/pdf
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Química conformations matrix-FTIR gas-phase FTIR Raman DFT
spellingShingle	Química conformations matrix-FTIR gas-phase FTIR Raman DFT Spaltro, Agustín Peluas, Melina Gisella Della Védova, Carlos Omar Romano, Rosana Mariel Conformational analysis of trifluoroacetyl triflate, CF<SUB>3</SUB>C(O)OSO<SUB>2</SUB>CF<SUB>3</SUB>: Experimental vibrational and DFT investigation
topic_facet	Química conformations matrix-FTIR gas-phase FTIR Raman DFT
description	The conformations of trifluoroacetyl triflate, CF3C(O)OSO2CF3, were investigated through vibrational experimental methods (gas-phase FTIR, liquid-phase Raman, and Ar-matrix FTIR spectroscopy) and Density Functional Theory (DFT) calculations. A potential energy surface was computed using the B3P86 /6-31+g(d) approximation as a function of the dihedral angles τ1 = CCOS and τ2 = COSC. The surface reveals three minima, which were further optimized using the B3LYP method with various basis sets (6-31++G(d), 6-311++G(d), tzvp and cc-pvtz). The global minimum corresponds to a syn-anti conformer (the CO double bound syn with respect the O−S single bond and the C−O single bond anti with respect to de S−C single bond). The other two minima represent enantiomeric syn-gauche forms. The Ar-matrix FTIR spectrum exhibited clear evidence of the presence of two conformers. Furthermore, the randomization process observed following broad-band UV-visible irradiation facilitated the identification of the IR absorption of each conformer. Based on the Ar-matrix FTIR experiments, the vapour phase of trifluoroacetyl triflate at room temperatures was composed of approximately 60-70% of the syn-anti conformer and 30-40% of the syn-gauche form.
format	Articulo Articulo
author	Spaltro, Agustín Peluas, Melina Gisella Della Védova, Carlos Omar Romano, Rosana Mariel
author_facet	Spaltro, Agustín Peluas, Melina Gisella Della Védova, Carlos Omar Romano, Rosana Mariel
author_sort	Spaltro, Agustín
title	Conformational analysis of trifluoroacetyl triflate, CF<SUB>3</SUB>C(O)OSO<SUB>2</SUB>CF<SUB>3</SUB>: Experimental vibrational and DFT investigation
title_short	Conformational analysis of trifluoroacetyl triflate, CF<SUB>3</SUB>C(O)OSO<SUB>2</SUB>CF<SUB>3</SUB>: Experimental vibrational and DFT investigation
title_full	Conformational analysis of trifluoroacetyl triflate, CF<SUB>3</SUB>C(O)OSO<SUB>2</SUB>CF<SUB>3</SUB>: Experimental vibrational and DFT investigation
title_fullStr	Conformational analysis of trifluoroacetyl triflate, CF<SUB>3</SUB>C(O)OSO<SUB>2</SUB>CF<SUB>3</SUB>: Experimental vibrational and DFT investigation
title_full_unstemmed	Conformational analysis of trifluoroacetyl triflate, CF<SUB>3</SUB>C(O)OSO<SUB>2</SUB>CF<SUB>3</SUB>: Experimental vibrational and DFT investigation
title_sort	conformational analysis of trifluoroacetyl triflate, cf<sub>3</sub>c(o)oso<sub>2</sub>cf<sub>3</sub>: experimental vibrational and dft investigation
publishDate	2024
url	http://sedici.unlp.edu.ar/handle/10915/178534
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Conformational analysis of trifluoroacetyl triflate, CF<SUB>3</SUB>C(O)OSO<SUB>2</SUB>CF<SUB>3</SUB>: Experimental vibrational and DFT investigation

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