The microwave spectrum of 121.SbCsHs, 123~SbCsH, p-dideutero 121-SbCbH3Dz and 123.SbCjHaDz has been assigned in the region 26.5-40.0 GHz. The respective rotational constants and uncertainties are:
The microwave spectra of the 11B14N, I'BISN, l0Bl4N ahd l"BlsN species of trirnethylamine-monofluoroborane have been assigned in order to evaluate the B-N distance. Analysis of the rotational constants using either the single or double substitution methods did not give highly precise results. However, by assuming parameters for the amine moiety found in other complexes and fitting the moments of inertia a value of 1.63 2 0.01 A was estimated_ The method of predicate observables, an alternative fitting process, resulted in d(BN) = 1.633 + 0.006 A along with estimates for the other structural parameters.
The I4N nuclear quadrupole coupling constants for DNSOFz have been measured. They are xno = 2.44 f 0.25 MHz, X b b = -0.67 & 0.85 MHz, and xcc = -1.77 & 0.67 MHz. These data, when combined with previous measurements for HNSOF2, HNSO, and Dh'SO, give the orientation and magnitudes of the principal axes of the electric field gradients in both compounds. h-otable differences in the magnitudes are observed. The orientation of electric field gradient tensor in the molecular symmetry planes are respectively for Hl-SOF, and H N S O about 17 and 26' from the N-S bond direction.The electronic structure of the two compounds has also been analyzed by ab initio MO-SCF calculations. The agreement with experiment for the relative signs, magnitudes, and orientation of the computed electric field gradient tensor is very satisfactory. The calculations also indicated that the major source of the differences in the quadrupole coupling constants can be attributed to increased electron density in the nitrogen p orbital perpendicular to the symmetry plane in HNSOF, and increased a-bonding character in the nitrogen-sulfur bond.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.