Dialane anion: three-center two-electron or two-center one-electron bonded

Area of Science:

• Computational chemistry
• Inorganic chemistry
• Quantum chemistry

Background:

• Dialane anions can be formed through distinct bonding configurations: a three-center two-electron (3c-2e) bond or a two-center one-electron (2c-1e) bond.
• The neutral parent compound is Al(2)H(6) with D(2)(h) symmetry.

Discussion:

• The study investigates the thermodynamic stabilities of two specific dialane anions: Al(2)H(6)(-)(D(3)(d)) stabilized by a 2c-1e bond and Al(2)H(6)(-)(C(s)) stabilized by a 3c-2e bond.
• Both anions demonstrate significant thermodynamic stability relative to the neutral Al(2)H(6).
• The adiabatic electron affinities for these anions are calculated to be 0.22 eV and 0.32 eV, respectively.

Key Insights:

• The two-center one-electron (2c-1e) bond is identified as a key stabilizing factor for the Al(2)H(6)(-)(D(3)(d)) anion.
• The distinct bonding modes (2c-1e vs. 3c-2e) lead to different stable configurations and electron affinities.

Outlook:

• Further theoretical investigations into the electronic structure and bonding of other main-group hydrides.
• Exploring the potential reactivity and applications of these stabilized dialane anions in synthesis or materials science.