CSi<sub><i>n</i></sub>Ge<sub>4<i>−n</i></sub><sup>2+</sup>(<i>n</i>= 1–3): prospective systems containing planar tetracoordinate carbon (ptC)
Prasenjit Das, Maya Khatun, Anakuthil Anoop, Pratim Kumar Chattaraj
Abstract
molecular dynamics simulations for 50 ps time indicate that all the global minimum structures (1a, 1b, and 1c) are kinetically stable at 300 K and 500 K temperatures. The natural bond orbital (NBO) analysis suggests strong σ-acceptance of the ptC from the four surrounding atoms and simultaneously π-donation occurs from the ptC center. The nucleus independent chemical shift (NICS) showed σ/π-dual aromaticity. We hope that the designed di-cationic systems may be viable in the gas phase.
Topics & Concepts
TetracoordinateNatural bond orbitalAb initioChemistryCationic polymerizationValence (chemistry)Density functional theoryPotential energy surfaceAtomic physicsCrystallographyAromaticityMaxima and minimaComputational chemistryPhysical chemistryPlanarPhysicsMoleculeComputer graphics (images)Organic chemistryComputer scienceMathematicsMathematical analysisBoron and Carbon Nanomaterials ResearchSynthesis and characterization of novel inorganic/organometallic compoundsInorganic Chemistry and Materials