Microwave spectra, ab initio and DFT calculations and molecular structure for (η7-cycloheptatriene)Ti(η5-cyclopentadienyl) and (η7-cycloheptatriene)Cr(η5-cyclopentadienyl)

► Microwave measurements on CHT-Ti-CP reveal changes in the structure of the ligands. ► DFT and ab-initio calculations can predict accurate structures for organometallic complexes. ► Our data shows that the cycloheptatriene protons “droop” towards the metal by a 8.0° angle. ► Microwave measurements and theory are in agreement form cycloheptatriene-Cr-cyclopentadiene. ► Comparisons with other metals, Zr, Hf, Mo and W show similar structures.