Abstract

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 degrees) of the spa 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 (v(10),v(1), and v(12)), 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.

Autore Pugliese

• Fusco Caterina

Tutti gli autori

• Boudon V.; Lamy M.; Dugue-Boye F.; Pirali O.; Gruet S.; D'Accolti L.; Fusco C.; Annese C.; Alikhani M. E.

Titolo volume/Rivista

The journal of physical chemistry. A

Anno di pubblicazione

2016

ISSN

1089-5639

ISBN

Non Disponibile

Numero di citazioni Wos

Nessuna citazione

Ultimo Aggiornamento Citazioni

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Numero di citazioni Scopus

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Ultimo Aggiornamento Citazioni

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Settori ERC

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Codici ASJC

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