Synthesis, High-Resolution Infrared Spectroscopy, and Vibrational Structure of Cubane, C8H8.
Carbon-cage molecules have generated a considerable interest from both experimental and theoretical points of view. We recently performed a high-resolution study of adamantane (C10H16), the smallest hydrocarbon cage belonging to the diamandoid family ( Pirali , O. ; et al. J. Chem. Phys. 2012 , 136 , 024310 ). There exist another family of hydrocarbon cages with additional interesting chemical properties: the so-called platonic hydrocarbons that comprise dodecahedrane (C20H20) and cubane (C8H8). Both possess C-C bond angles that deviate from the tetrahedral angle (109.8°) of the sp(3) hybridized form of carbon. This generates a considerable strain in the molecule. We report a new wide-range high-resolution study of the infrared spectrum of cubane. The sample was synthesized in Bari upon decarboxylation of 1,4-cubanedicarboxylic acid thanks to the improved synthesis of literature. Several spectra have been recorded at the AILES beamline of the SOLEIL synchrotron facility. They cover the 600-3200 cm(-1) region. Besides the three infrared-active fundamentals (ν10, ν11, and ν12), we could record many combination bands, all of them displaying a well-resolved octahedral rotational structure. We present here a preliminary analysis of some of the recorded bands, performed thanks the SPVIEW and XTDS software, based on the tensorial formalism developed in the Dijon group. A comparison with ab initio calculations, allowing to identify some combination bands, is also presented.
Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS-Université Bourgogne Franche-Comté , 9 avenue Alain Savary, BP 47870, F-21078 Dijon Cedex, France.
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Boudon
Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS-Université Bourgogne Franche-Comté , 9 avenue Alain Savary, BP 47870, F-21078 Dijon Cedex, France.
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Lamy
Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS-Université Bourgogne Franche-Comté , 9 avenue Alain Savary, BP 47870, F-21078 Dijon Cedex, France.
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Dugue-Boyé
Ligne AILES - Synchrotron SOLEIL, L'Orme des Merisiers, F-91192 Gif-sur-Yvette, France and Institut des Sciences Moléculaires d'Orsay (ISMO), CNRS, Univ. Paris-Sud, Université Paris-Saclay , F-91405 Orsay, France.
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Pirali
Ligne AILES - Synchrotron SOLEIL, L'Orme des Merisiers, F-91192 Gif-sur-Yvette, France and Institut des Sciences Moléculaires d'Orsay (ISMO), CNRS, Univ. Paris-Sud, Université Paris-Saclay , F-91405 Orsay, France.
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Gruet
Dipartimento di Chimica, Università di Bari A. Moro , I-70126 Bari, Italy.|Istituto di Chimica dei Composti Organometallici ICCOM , Bari Sect, I-70126 Bari, Italy.
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D'Accolti
Dipartimento di Chimica, Università di Bari A. Moro , I-70126 Bari, Italy.|Istituto di Chimica dei Composti Organometallici ICCOM , Bari Sect, I-70126 Bari, Italy.
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Fusco
Dipartimento di Chimica, Università di Bari A. Moro , I-70126 Bari, Italy.|Istituto di Chimica dei Composti Organometallici ICCOM , Bari Sect, I-70126 Bari, Italy.
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Annese
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Alikhani