Quantum chemistry study in metallophilic interactions on complexes based in Au(I)-Pb(II) and Au(I)-Bi(III)

ABSTRACT

The present work consists of a study that describes the metallophilic interaction in dimers of hypothetical complexes of Au(I), Pb(II), and Bi(III). Quantum chemistry methods based on MP2, SCS-MP2, CCSD(T), and DFT have been applied, verifying an attraction only when the electronic correlation is included. The attraction is attributed to dispersion effects. It is obtained equilibrium distances and interaction energies gold-metal for the different models. The influence of the attraction among metals in processes such as absorption energy is evaluated, finding that there is the participation of orbitals of the metallic atoms in the electronic transitions involved.

KEYWORDS:

• Metallophilic interaction
• dispersion
• post-Hartree–Fock
• DFT
• TD-DFT

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

Financial support of this work under Fondecyt project 1180158 is gratefully appreciated.