The gas phase structure of ethynylferrocene using microwave spectroscopy.

Gas phase structural parameters for ethynylferrocene have been determined using microwave spectroscopy. Rotational transitions due to a- and b-type dipole moments were measured. Twenty four rotational constants have been determined by fitting the measured transitions of various isotopomers using a rigid rotor Hamiltonian with centrifugal distortion constants.

A theoretical study of the staggered and eclipsed forms of the dinuclear complex Mn Re(CO)10.

Two possible conformers of the dinuclear complex Mn Re(CO)10, each of C(4v) symmetry, with eclipsed and staggered conformations, have been analyzed theoretically. Using both the B3LYP and BP86 density functionals we find that the staggered form is lower in energy. A determination of the B3LYP potential energy surface as a function of the Mn-Re distance is presented for both conformers.

The rotational spectrum and theoretical study of a dinuclear complex, MnRe(CO)(10).

The first rotational spectrum of a dinuclear complex, MnRe(CO)(10), has been obtained using a high-resolution pulsed beam microwave spectrometer. Sixty-four hyperfine components of the J=11-->J(')=12 and J=12-->J(')=13 rotational transitions were measured for two rhenium isotopomers. The B values obtained from the experiment are B=200.

Microwave spectra and the metal-hydrogen bond lengths for the C5H5Mo(CO)3H and C5H5W(CO)3H complexes.

The measurements of rotational spectra and metal-hydrogen bond lengths for molybdenum and tungsten hydride complexes were recently completed in our laboratory. The W-H and Mo-H bond lengths were obtained from high resolution rotational spectra of C5H5Mo(CO)3H, C5H5W(CO)3H, C5H5Mo(CO)3D, and C5H5W(CO)3D. Data for five molybdenum and four tungsten isotopomers were obtained for both the normal and deuterium-substituted species.

Microwave spectroscopy measurements of rotational spectra and DFT calculations for two distinct structural isomers of 1,1'-dimethylferrocene.

Microwave spectra were obtained for two distinct structural isomers of 1,1'-dimethylferrocene, an eclipsed synperiplanar isomer (phi = 0 degrees, the E0 isomer), with A = 1176.9003(2) MHz, B = 898.3343(2) MHz, C = 668.