Cubic Octa-Carbon: Quantum-Chemical Design of Molecular Structure and Potential Way of Its Synthesis from Cubane
Quantum-chemical calculation of most important parameters of molecular and electronic structures of octa-carbon C<sub>8</sub> having cubic form (bond lengths, bond and torsion angles) using CCSD(T)/QZVP and DFT B3PW91/QZVP methods, has been carried out. NBO analysis data and HOMO/LUMO im...
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| Autores principales: | , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
MDPI AG
2021
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/f851e44e0b4c40deb97650024c8cf99a |
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| Sumario: | Quantum-chemical calculation of most important parameters of molecular and electronic structures of octa-carbon C<sub>8</sub> having cubic form (bond lengths, bond and torsion angles) using CCSD(T)/QZVP and DFT B3PW91/QZVP methods, has been carried out. NBO analysis data and HOMO/LUMO images for this compound are presented, too. Good agreement was found between the structural data obtained using the above two quantum-chemical methods and, also, with corresponding experimental data. Also, the standard thermodynamic parameters of formation of cubic C<sub>8</sub> considered here, and namely standard enthalpy Δ<sub>f</sub><i>H<sup>0</sup></i>(298K), entropy S<sub>f</sub><sup>0</sup>(298K) and Gibbs’ energy Δ<sub>f</sub><i>G<sup>0</sup></i>(298K) of formation for this compound were calculated. By using this data, a theoretically possible variant of the synthesis of this compound by dehydrogenation of cubane C<sub>8</sub>H<sub>8</sub> is considered, and the thermodynamic characteristics of each of the four stages of this process have been calculated. It is noted that each of the four stages of this process is characterized by a very high (about 500 kJ/mol) enthalpy of activation, as a result of that, for their realization within a sufficiently short time, the use of appropriate catalysts is necessary. |
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