Visualizing the molecular wave function in σ-coordinated complexes

Area of Science:

• Organometallic Chemistry
• Quantum Chemistry

Background:

• Michael J. S. Dewar's π-complex theory, developed in 1949, is foundational to organometallic chemistry.
• The theory's application has expanded beyond its original scope to include σ-coordinated metal-complexes.
• Dewar himself initially expressed skepticism about extending his π-complex theory to σ-bonds.

Purpose of the Study:

• To celebrate Michael J. S. Dewar's centenary.
• To demonstrate the utility of the one-electron wave function.
• To showcase the applicability of π-complex theory to σ-coordinated metal-complexes.

Main Methods:

• Utilizing the established framework of the one-electron wave function.
• Applying π-complex theory to analyze σ-coordinated metal-complexes.
• Examining the Schrödinger equation for single-electron motion in average fields.

Main Results:

• σ-coordinated metal-complexes serve as an ideal system for demonstrating key theoretical concepts.
• The study validates the extension of π-complex theory to σ-bonds, contrary to initial skepticism.
• The power of the one-electron wave function is exemplified in these systems.

Conclusions:

• The π-complex theory remains a powerful tool in organometallic chemistry, applicable to σ-coordinated systems.
• The one-electron wave function provides a robust method for understanding electron behavior in metal complexes.
• This work reaffirms the enduring legacy of Michael J. S. Dewar's contributions.