The molecular structure of [Sn(P2C2But2)] using gas-phase electron diffraction and DFT calculations

Area of Science:

• Organometallic Chemistry
• Main-Group Chemistry
• Structural Chemistry

Background:

• Half-sandwich main-group metal complexes represent a unique class of compounds with diverse applications.
• Accurate structural determination is crucial for understanding their reactivity and properties.
• Previous studies have explored various computational methods, but a consensus on the most suitable approaches for this specific class is lacking.

Purpose of the Study:

• To determine the molecular structure of 2,4-di-tert-butyl-eta4-1,3-diphosphacyclobutadiene tin in the gas phase.
• To evaluate the performance of different theoretical methods in calculating the structures of half-sandwich main-group metal complexes.
• To provide recommendations for the most reliable theoretical methods for this compound class.

Main Methods:

• Gas-phase electron diffraction was employed for experimental structure determination.
• The DYNAMITE and SARACEN computational methods were utilized.
• Various theoretical quantum chemical methods were assessed and compared against experimental data.

Main Results:

• The molecular structure of 2,4-di-tert-butyl-eta4-1,3-diphosphacyclobutadiene tin was successfully determined.
• A comparative analysis revealed significant variations in the accuracy of different theoretical methods.
• Specific theoretical approaches demonstrated superior performance in predicting the experimental structure.

Conclusions:

• The study provides precise experimental structural data for the target tin complex.
• The findings guide the selection of appropriate theoretical methods for future studies on similar main-group metal complexes.
• This work contributes to the advancement of computational chemistry in the field of organometallic compounds.