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Molecular electrostatic potentials of divalent carbon(0) compounds.

Milind M Deshmukh¹, Shridhar R Gadre, Ralf Tonner

¹Department of Chemistry, University of Pune, Pune, India.

Physical Chemistry Chemical Physics : PCCP

|April 17, 2008

Summary

Molecular electrostatic potentials were calculated for divalent carbon(0) and carbon(ii) compounds. These results were compared to predicted proton affinities and BH(3) complexation energies.

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Area of Science:

Computational chemistry
Quantum chemistry

Background:

Divalent carbon compounds are reactive intermediates.
Understanding their electronic structure is key to predicting reactivity.

Purpose of the Study:

To calculate molecular electrostatic potentials (MEPs) for divalent carbon(0) and carbon(ii) species.
To compare MEPs with theoretical proton affinities and BH(3) complexation energies.

Main Methods:

Quantum chemical calculations were performed.
Molecular electrostatic potentials were mapped.
Proton affinities and BH(3) complexation energies were theoretically predicted.

Main Results:

MEPs provide insights into the electronic distribution of divalent carbon species.
Correlations were observed between MEP features and predicted reactivity metrics.
Divalent carbon(0) and carbon(ii) compounds exhibit distinct electronic properties.

Conclusions:

MEPs are valuable for understanding the reactivity of divalent carbon compounds.
Computational predictions of reactivity align with electrostatic potential distributions.
This study provides a basis for further investigations into carbon-based reactive intermediates.