C(P)₄²⁺: a viable planar tetracoordinate carbon species

Area of Science:

• Computational Chemistry
• Inorganic Chemistry
• Quantum Chemistry

Background:

• Tetrahedral carbon is a fundamental concept in chemistry.
• Theoretical studies have predicted non-traditional carbon geometries.
• Planar tetracoordinate carbon (ptC) structures challenge established chemical principles.

Purpose of the Study:

• To investigate the potential for a planar tetracoordinate carbon (ptC) center within a phosphorous-supported carbon cluster, specifically C(P4)2+.
• To explore novel carbon structures beyond the conventional tetrahedral motif.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• The study focused on analyzing potential energy surfaces and reaction barriers.
• Characterization of electronic structure and bonding was performed.

Main Results:

• A penta-atomic planar tetracoordinate carbon (ptC) atom was identified as a local minimum in the C(P4)2+ cluster.
• A significant energy barrier was calculated for interconversion to the lowest energy isomer, indicating kinetic stability.
• The planar structure is stabilized by delocalization of carbon's p-electrons into the P4 skeleton and electrostatic attraction.

Conclusions:

• The C(P4)2+ cluster represents a viable system for hosting a kinetically stable planar tetracoordinate carbon (ptC) center.
• The findings suggest this novel species is a promising candidate for experimental detection.
• The study expands the understanding of bonding and structure in unusual carbon-containing molecules.