Model compounds are used to study the aurophilic attraction among gold atoms in the different oxidation states Au(I)–Au(I), Au(I)–Au(III) and Au(III)–Au(III). An attraction is found for all models and there is a reasonable agreement between the experimental and theoretical geometries at the MP2 level. The dispersion, induction and electrostatic multipole components to this attraction are analyzed using intermolecular models.

Complexity is a concept that is being considered in chemistry as it has shown potential to reveal interesting phenomena. Thus, it is possible to study chemical phenomena in a new approach called systems chemistry. The systems chemistry has an organization and function, which are regulated by the interactions among its components. At the simplest level, noncovalent interactions between molecules can lead to the emergence of large structures. Consequently, it is possible to go from the molecular to the supramolecular systems chemistry, which aims to develop chemical systems highly complex through intra‐ and intermolecular forces. Proper use of the interactions previously mentioned allow a glimpse of supramolecular system chemistry in many tasks such as structural properties reflecting certain behaviors in the chemistry of materials, for example, electrical and optical, processes of molecular recognition and among others. In the last time, within this area, inorganic supramolecular systems chemistry has been developed. Those systems have a structural orientation which is defined by certain forces that predominate in the associations among molecules. It is possible to recognize these forces as hydrogen bonding, π‐π stacking, halogen bonding, electrostatic, hydrophobic, charge transfer, metal coordination, and metallophilic interactions. The presence of these forces in supramolecular system yields certain properties such as light absorption and luminescence. The quantum theoretical modeling plays an important role in the designing of the supramolecular system. The goal is to apply supramolecular principles in order to understand the associated forces in many inorganic molecules that include heavy metals for instance gold, platinum, and mercury. Relevant systems will be studied in detail, considering functional aspects such as enhanced coordination of functionalized molecular self‐assembly, electronic and optoelectronic properties.

Dye-sensitized solar-cell (DSSC) systems have been investigated by calculating light-absorption and electron-injection processes of zinc-porphyrin-dye based sensitizers adsorbed on a TiO₂ cluster simulating the semiconductor.

The interaction of thiol and thiolate containing molecules with gold (S–Au) has gained increasing interest because of its applications in molecular electronic devices and catalysis. In this context, the enhanced conductivity of thiophenol compared to alkanethiol represents an opportunity to develop more sensitive and selective gold-based devices by incorporating molecules with the aryl–thiol moiety into their structures. As has been proposed earlier, the thiol moiety is deprotonated after binding to gold, hence, we present here a comparative study of the S–Au bond strength between several neutral and deprotonated aromatic–sulfur systems in their anionic and radical forms with a detailed description of the nature of this interaction. The study was performed by means of computational chemistry methods, using a cluster of 42 Au atoms as a model of the Au(111) surface that allowed us to provide new chemical insights to control the S–Au interface interaction strength. Our results revealed that the thiophenols–gold interaction is mainly dispersive where the interaction energies range between 31 and 43 kcal mol⁻¹. The radical and anionic thiophenolates–gold interaction increases due to a strong charge transfer character, depicting interaction energies in the range of 50 to 55 kcal mol⁻¹ and 62 to 92 kcal mol⁻¹, respectively. These results suggest that for the anionic thiophenolate the binding strength can be tailored according to the electron–donor capabilities of the ligand which in turn can be finely tuned by several substituents. Our results are of possible impact for the design of new devices.