A joint experimental and theoretical study of the infrared spectra of 2-methyl-4-nitroaniline crystals oriented on nanostructured poly(tetrafluoroethylene) substrates

R. Vallée; P. Damman; M. Dosière; G. Scalmani; J. L. Brédas

doi:10.1021/jp003440l

A joint experimental and theoretical study of the infrared spectra of 2-methyl-4-nitroaniline crystals oriented on nanostructured poly(tetrafluoroethylene) substrates

R. Vallée, P. Damman^*, M. Dosière, G. Scalmani, J. L. Brédas

^*Corresponding author for this work

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

8 Scopus citations

Abstract

The normal modes of vibration of crystalline 2-methyl-4-nitroaniline (MNA) deposited on nanostructured poly(tetrafluoroethylene) (PTFE) are investigated by means of polarized FT-IR spectroscopy. As shown in a previous publication, the interface between the PTFE substrate and the MNA overlayer presents two distinct structures produced by an appropriate control of the experimental growth conditions. In both cases, using a polarized beam oriented parallel or perpendicular to the PTFE sliding direction, we measured the dichroic ratios of the absorption peaks. The MNA molecule is also studied by means of ab initio quantum-mechanical methods to characterize the geometry and the molecular normal modes of vibrations. On the basis of the structure of the MNA/PTFE interface and the ab initio results, the experimental spectra are thoroughly discussed, and the assignment of the most intense absorption peaks are proposed.

Original language	English (US)
Pages (from-to)	6064-6069
Number of pages	6
Journal	Journal of Physical Chemistry B
Volume	105
Issue number	26
DOIs	https://doi.org/10.1021/jp003440l
State	Published - Jul 5 2001
Externally published	Yes

ASJC Scopus subject areas

Materials Chemistry
Surfaces, Coatings and Films
Physical and Theoretical Chemistry

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title = "A joint experimental and theoretical study of the infrared spectra of 2-methyl-4-nitroaniline crystals oriented on nanostructured poly(tetrafluoroethylene) substrates",

abstract = "The normal modes of vibration of crystalline 2-methyl-4-nitroaniline (MNA) deposited on nanostructured poly(tetrafluoroethylene) (PTFE) are investigated by means of polarized FT-IR spectroscopy. As shown in a previous publication, the interface between the PTFE substrate and the MNA overlayer presents two distinct structures produced by an appropriate control of the experimental growth conditions. In both cases, using a polarized beam oriented parallel or perpendicular to the PTFE sliding direction, we measured the dichroic ratios of the absorption peaks. The MNA molecule is also studied by means of ab initio quantum-mechanical methods to characterize the geometry and the molecular normal modes of vibrations. On the basis of the structure of the MNA/PTFE interface and the ab initio results, the experimental spectra are thoroughly discussed, and the assignment of the most intense absorption peaks are proposed.",

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T1 - A joint experimental and theoretical study of the infrared spectra of 2-methyl-4-nitroaniline crystals oriented on nanostructured poly(tetrafluoroethylene) substrates

AU - Vallée, R.

AU - Damman, P.

AU - Dosière, M.

AU - Scalmani, G.

AU - Brédas, J. L.

PY - 2001/7/5

Y1 - 2001/7/5

N2 - The normal modes of vibration of crystalline 2-methyl-4-nitroaniline (MNA) deposited on nanostructured poly(tetrafluoroethylene) (PTFE) are investigated by means of polarized FT-IR spectroscopy. As shown in a previous publication, the interface between the PTFE substrate and the MNA overlayer presents two distinct structures produced by an appropriate control of the experimental growth conditions. In both cases, using a polarized beam oriented parallel or perpendicular to the PTFE sliding direction, we measured the dichroic ratios of the absorption peaks. The MNA molecule is also studied by means of ab initio quantum-mechanical methods to characterize the geometry and the molecular normal modes of vibrations. On the basis of the structure of the MNA/PTFE interface and the ab initio results, the experimental spectra are thoroughly discussed, and the assignment of the most intense absorption peaks are proposed.

AB - The normal modes of vibration of crystalline 2-methyl-4-nitroaniline (MNA) deposited on nanostructured poly(tetrafluoroethylene) (PTFE) are investigated by means of polarized FT-IR spectroscopy. As shown in a previous publication, the interface between the PTFE substrate and the MNA overlayer presents two distinct structures produced by an appropriate control of the experimental growth conditions. In both cases, using a polarized beam oriented parallel or perpendicular to the PTFE sliding direction, we measured the dichroic ratios of the absorption peaks. The MNA molecule is also studied by means of ab initio quantum-mechanical methods to characterize the geometry and the molecular normal modes of vibrations. On the basis of the structure of the MNA/PTFE interface and the ab initio results, the experimental spectra are thoroughly discussed, and the assignment of the most intense absorption peaks are proposed.

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A joint experimental and theoretical study of the infrared spectra of 2-methyl-4-nitroaniline crystals oriented on nanostructured poly(tetrafluoroethylene) substrates

Abstract

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