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:	Denis V. Chachkov, Oleg V. Mikhailov
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	octa-carbon cubane CCSD method DFT method Biology (General) QH301-705.5 Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/f851e44e0b4c40deb97650024c8cf99a
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spelling	oai:doaj.org-article:f851e44e0b4c40deb97650024c8cf99a2021-11-11T17:27:35ZCubic Octa-Carbon: Quantum-Chemical Design of Molecular Structure and Potential Way of Its Synthesis from Cubane10.3390/ijms2221120671422-00671661-6596https://doaj.org/article/f851e44e0b4c40deb97650024c8cf99a2021-11-01T00:00:00Zhttps://www.mdpi.com/1422-0067/22/21/12067https://doaj.org/toc/1661-6596https://doaj.org/toc/1422-0067Quantum-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.Denis V. ChachkovOleg V. MikhailovMDPI AGarticleocta-carboncubaneCCSD methodDFT methodBiology (General)QH301-705.5ChemistryQD1-999ENInternational Journal of Molecular Sciences, Vol 22, Iss 12067, p 12067 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	octa-carbon cubane CCSD method DFT method Biology (General) QH301-705.5 Chemistry QD1-999
spellingShingle	octa-carbon cubane CCSD method DFT method Biology (General) QH301-705.5 Chemistry QD1-999 Denis V. Chachkov Oleg V. Mikhailov Cubic Octa-Carbon: Quantum-Chemical Design of Molecular Structure and Potential Way of Its Synthesis from Cubane
description	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.
format	article
author	Denis V. Chachkov Oleg V. Mikhailov
author_facet	Denis V. Chachkov Oleg V. Mikhailov
author_sort	Denis V. Chachkov
title	Cubic Octa-Carbon: Quantum-Chemical Design of Molecular Structure and Potential Way of Its Synthesis from Cubane
title_short	Cubic Octa-Carbon: Quantum-Chemical Design of Molecular Structure and Potential Way of Its Synthesis from Cubane
title_full	Cubic Octa-Carbon: Quantum-Chemical Design of Molecular Structure and Potential Way of Its Synthesis from Cubane
title_fullStr	Cubic Octa-Carbon: Quantum-Chemical Design of Molecular Structure and Potential Way of Its Synthesis from Cubane
title_full_unstemmed	Cubic Octa-Carbon: Quantum-Chemical Design of Molecular Structure and Potential Way of Its Synthesis from Cubane
title_sort	cubic octa-carbon: quantum-chemical design of molecular structure and potential way of its synthesis from cubane
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/f851e44e0b4c40deb97650024c8cf99a
work_keys_str_mv	AT denisvchachkov cubicoctacarbonquantumchemicaldesignofmolecularstructureandpotentialwayofitssynthesisfromcubane AT olegvmikhailov cubicoctacarbonquantumchemicaldesignofmolecularstructureandpotentialwayofitssynthesisfromcubane
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Cubic Octa-Carbon: Quantum-Chemical Design of Molecular Structure and Potential Way of Its Synthesis from Cubane

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