Atomic volume as a descriptor for carbon electronic structure and stability.

Area of Science:

• Quantum Chemistry
• Computational Chemistry
• Materials Science

Background:

• Molecular stability is intrinsically linked to electron density distribution.
• Accurate quantification of electron density at specific atoms, particularly carbon, remains a significant challenge in chemistry.
• Understanding electron depletion is crucial for predicting compound stability and reactivity.

Purpose of the Study:

• To develop a quantitative method for assessing electron depletion at carbon atoms.
• To explore the utility of atomic charge and volume as descriptors for molecular stability.
• To establish a predictive indicator for the stability and reactivity of highly oxidized compounds.

Main Methods:

• Employed the Atoms in Molecules (AIM) quantum theory for calculations.
• Calculated atomic charges and atomic volumes for carbon atoms.
• Focused analysis on a series of highly oxidized compounds.

Main Results:

• Atomic charge and volume were identified as effective quantitative descriptors of electron depletion.
• These parameters demonstrated a strong correlation with the stability and reactivity profiles of the studied compounds.
• The AIM-derived parameters provide a novel approach to characterizing carbon atom electronic environments.

Conclusions:

• Atomic charge and volume derived from AIM theory serve as robust indicators of electron depletion in carbon atoms.
• These descriptors can reliably predict the stability and reactivity of highly oxidized compounds.
• The findings offer a valuable tool for computational and synthetic chemists.