Synthesis, structure and dispersion interactions in bis(1,8-naphthalendiyl)distibine

Area of Science:

• Solid-state chemistry
• Quantum chemistry
• Supramolecular chemistry

Background:

• Organometallic compounds containing naphthyl ligands are of interest for their unique structural and electronic properties.
• Understanding intermolecular interactions is crucial for predicting and controlling solid-state structures and material properties.

Purpose of the Study:

• To synthesize and characterize the solid-state structure of Naph₂Sb₂.
• To investigate and quantify the intermolecular interactions within the crystal structure of Naph₂Sb₂.
• To compare these interactions with those in related Naph₂E₂ (E = P, As, Bi) systems.

Main Methods:

• Synthesis of Naph₂Sb₂ via reaction of 1,8-dilithionaphthalene with antimony trichloride.
• X-ray diffraction analysis for solid-state structure determination.
• Quantum chemical calculations including dispersion-corrected density functional theory (DFT), supermolecular ab initio methods, and symmetry-adapted perturbation theory (SAPT).

Main Results:

• The solid-state structure of Naph₂Sb₂ was successfully determined.
• Intermolecular interactions were analyzed, revealing that dispersion forces are the dominant stabilizing contribution.
• Electrostatic attractions between pnictogen atoms and neighboring naphthyl π-systems provide a secondary stabilizing effect.

Conclusions:

• Dispersion interactions play a critical role in stabilizing the crystal structures of Naph₂E₂ compounds.
• The findings provide insights into the factors governing the self-assembly and solid-state architecture of organometallic compounds.
• This study contributes to the fundamental understanding of non-covalent interactions in extended molecular systems.