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Searching for Systems with Planar Hexacoordinate Carbons.
- Source :
- Atoms (2218-2004); Mar2023, Vol. 11 Issue 3, p56, 10p
- Publication Year :
- 2023
-
Abstract
- Here, we present evidence that the D<subscript>2h</subscript> M<subscript>2</subscript>C<subscript>5</subscript><superscript>0/2+</superscript> (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 CaC<subscript>5</subscript><superscript>2+</superscript> 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- POTENTIAL energy surfaces
ELECTROSTATIC interaction
CARBON
BERYLLIUM
Subjects
Details
- Language :
- English
- ISSN :
- 22182004
- Volume :
- 11
- Issue :
- 3
- Database :
- Complementary Index
- Journal :
- Atoms (2218-2004)
- Publication Type :
- Academic Journal
- Accession number :
- 162723611
- Full Text :
- https://doi.org/10.3390/atoms11030056