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(8) 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 compoun...

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Detalles Bibliográficos
Autores principales: Chachkov, Denis V., Mikhailov, Oleg V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Communication
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8584512/
https://www.ncbi.nlm.nih.gov/pubmed/34769494
http://dx.doi.org/10.3390/ijms222112067

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8584512/
https://www.ncbi.nlm.nih.gov/pubmed/34769494
http://dx.doi.org/10.3390/ijms222112067

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