Ab initio calculations are performed with 6–31G basis set to study the geometry and binding of the H3O 2−, H5O 3−, H7O 4−, and H9O 5− complexes. The H3O 2− complex is also investigated with the 6–31 G* basis set and MP2 (Moller–Plesset perturbation theory of second order).
627 analogous linkage isomers of the type M-SeCN and M-NCSe and possibly M-NCO and M-OCN.Acknowledgment. We gratefully acknowledge the use of the laboratory facilities of the Radiochemical Research Institute of National Cheng-Hwa University for preparation of 57Co-labeled complexes and @ ' C o y-ray irradiation in this work.
Shore et al.' have reported an X-ray diffraction study on the B2H7-anion as a part of the [(Ph3P)2N]+[B2H7]-CHzC12compound. In disagreement with previous ab initio calculations carried out in the gas phaseZ on B2H7-, Shore et al. found the ion to exhibit a bent B-H-B central linkae as well as to feature a certain asymmetry in the lengths of the boron distances from the bridging hydrogen. They report an overall C, symmetry for the anion, with two hydrogens set trans to each other (one on each boron) and set in the same plane as the two borons and the central hydrogen.A similar compound, [Me3A1(p-H)AlMe3]-, as reported by Atwood et also through X-ray diffraction data and confirmed by our ab initio calculations4 using a 3-21G basis set, reveals a linear AI-H-A1 bond.In this work, the B2H7-anion is subjected to an investigation by ab initio (HartreeFock) methods, in order to elucidate its geometry and to report eventual differences in the compound description introduced by the use of Gaussian basis sets with and without polarization functions. For comparison purposes, calculations are also carried out on the B 2 H 6 F anion. Method
Ab initio calculations are performed with 6-31 G basis set to study the geometry and binding of the H30;, H,O;, H,O;, and H,O; complexes. The H30; complex is also investigated with the 6-31 G* basis set and M P~ (Moller-Plesset perturbation theory of second order).
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