Anions Formed by Perchlorofluorobenzenes C₆ClF_6- (n = 0-6).

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Molecular Structure

Background:

• Perhalobenzene compounds are halogenated aromatic molecules.
• Understanding anion formation is crucial for chemical reactivity and spectroscopy.

Purpose of the Study:

• To computationally investigate the stable anion forms of the perhalobenzene series C6ClnF6-n (n = 0-6).
• To characterize the electronic structure and conformational preferences of these anions.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• Analysis of vertical electron affinities and adiabatic electron affinities was performed.

Main Results:

• All perhalobenzene series members form stable valence and nonvalence anions.
• Valence anions exist as two conformers (A-type and B-type) with similar energies but distinct electron localization and structural distortions.
• Vertical detachment energies differ significantly between conformers, aiding spectroscopic identification.

Conclusions:

• Perhalobenzene anions exhibit complex conformational behavior.
• Computational methods provide insights into the electronic and structural properties of these anions.
• Distinct vertical detachment energies offer a pathway for experimental differentiation of anion conformers using photoelectron spectroscopy.