Searching for Systems with Planar Hexacoordinate Carbons

Here, we present evidence that the D2h M2C50/2+ (M = Li-K, Be-Ca, Al-In, and Zn) species comprises planar hexacoordinate carbon (phC) structures that exhibit four covalent and two electrostatic interactions. These findings have been made possible using evolutionary methods for exploring the potentia...

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Published inAtoms Vol. 11; no. 3; p. 56
Main Authors Inostroza, Diego, Leyva-Parra, Luis, Yañez, Osvaldo, Solar-Encinas, José, Vásquez-Espinal, Alejandro, Valenzuela, Maria Luisa, Tiznado, William
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.03.2023
Subjects
Aluminum
Carbon
chemical bonding analysis
Chemical bonds
DFT computations
Energy
global minima
kinetic stability
Ligands
planar hexacoordinate carbon
Potential energy
Properties
Stability
United States
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Summary:Here, we present evidence that the D2h M2C50/2+ (M = Li-K, Be-Ca, Al-In, and Zn) species comprises planar hexacoordinate carbon (phC) structures that exhibit four covalent and two electrostatic interactions. These findings have been made possible using evolutionary methods for exploring the potential energy surface (AUTOMATON program) and the Interacting Quantum Atoms (IQA) methodology, which support the observed bonding interactions. It is worth noting, however, that these structures are not the global minimum. Nonetheless, incorporating two cyclopentadienyl anion ligands (Cp) into the CaC52+ system has enhanced the relative stability of the phC isomer. Moreover, cycloparaphenylene ([8]CPP) provides system protection and kinetic stability. These results indicate that using appropriate ligands presents a promising approach for expanding the chemistry of phC species.
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ISSN:2218-2004
2218-2004
DOI:10.3390/atoms11030056