Measurements of Structural and Quadrupolar Coupling Parameters for Chloroferrocene Using Microwave Spectroscopy

Area of Science:

• Organometallic Chemistry
• Molecular Spectroscopy

Background:

• Ferrocene derivatives are crucial in organometallic chemistry.
• Understanding their structure and bonding is key to developing new materials and catalysts.

Purpose of the Study:

• To precisely determine the molecular structure of chloroferrocene.
• To investigate the electronic environment of the chlorine atom in chloroferrocene.

Main Methods:

• Pulsed-beam Fourier transform microwave spectroscopy was employed.
• Rotational transitions for two chlorine isotopomers ((35)Cl and (37)Cl) were analyzed.

Main Results:

• Rotational constants and chlorine quadrupole coupling strengths were accurately determined for both isotopomers.
• Key structural parameters, including bond lengths (Fe-C, C-Cl, C-C), were calculated.
• No internal rotation of the cyclopentadienyl rings was detected.

Conclusions:

• The study provides precise structural data for chloroferrocene.
• The obtained spectroscopic parameters offer insights into the electronic structure and bonding in this organometallic compound.