Theoretical study of structural properties, infrared spectra, and energetic properties of C4H4 isomers |
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| Authors: | B S Jursic |
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| Institution: | Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA |
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| Abstract: | A high level of ab initio and several density functional theory studies were performed with the target being to elucidate structural, spectroscopic, and energetic properties of triafulvene, cyclobutadiene, and tetrahedrane as three C4H4 isomers. For triafulvene all of the experimental values are available, but for cyclobutadiene only the IR spectra is known, while for tetrahedrane none of these physical values have been estimated experimentally. An excellent agreement between the computed and the experimental values were obtained where data are available, which makes it confident that the computed data should be very accurate. New structural data, IR spectra, and enthalpies of formation for both cyclobutadiene and tetrahedrane are offered. |
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| Keywords: | C4H4 isomers Aromaticity Cyclopropenyl ring Complete basis set DFT Triafulvene Tetrahedrane |
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