The geometricsand stabiliticsof the Li-CO2 and Na--CO? tomplcxes arc calculated using the self-consistent-field Hartree-Fock method. The minimum energy, Czv strutures of G-CO2 ;Ind Nil-CO2 are found to bc stnblc, by 0.85 and 0.34 cV, respectively, with rcspcct to dissociation to CO2 + alkali atom.
The Co+·CO2 electrostatic complex: Geometry and potential
✍ Scribed by R.L. Asher; D. Bellert; T. Buthelezi; P.J. Brucat
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 428 KB
- Volume
- 227
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The electrostatic complex of Co+ with a single CO2 molecule is studied by optical excitation of a 3d74s-3d8 transition centered on the metal ion. Excited-state vibrational information is used to characterize the diabatic molecular potential in terms of spectroscopic constants. Two vibrational frequencies and five anharmonicity constants characterize the forces of complexation, all of which have been determined experimentally. Analysis of the rotational contours indicates the complex is linear in its ground electronic state with a Co+-C separation of 3.30 8, (the smaller Co+-0 distance: 2.14 A) in the zero-point level of the complex.
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The electrochemical behaviour of the [Co 2 (CO) 6 ] 2 (µ-R-CϵC-through-space and through-bond interactions are operating with different relative weight depending on the spacer L. L-CϵC-R) and [Co 2 (CO) 4 (dppm)] 2 (µ-R-CϵC-L-CϵC-R) series is reported. Qualitative evidence suggests that both
## Abstract The reaction of [Co~2~(CO)~8~] with (CF~3~)~3~BCO in hexane leads to the Lewis acid–base adduct [Co~2~(CO)~7~COB(CF~3~)~3~] in high yield. When the reaction is performed in anhydrous HF solution [Co(CO)~5~][(CF~3~)~3~BF] is isolated. The product contains the first example of a homolept
The standard INDC method has been used to calculate the e!cctron spin density distribution and isotropic Fermi contact hypcrfine coupling in the radicals CO+, COT, and OF. Bond lengths and angle (for CO?:) have been varied over a rcasonable ranpe. Geomctricnl effects arc found to have a rclativcly s