114595-23-2Relevant academic research and scientific papers
Electronic and molecular structure of OTeF5-
Miller,Abney,Rappé,Anderson,Strauss
, p. 2255 - 2261 (2008/10/08)
Salts of the OTeF5- anion were investigated by IR and Raman spectroscopy and by X-ray crystallography. Experimental results were compared with ab initio Hartree-Fock calculations on the OTeF5 radical, Na+OTeF5-, and the singlet and triplet states of the free OTeF5- anion. The compound [(PS)H+][OTeF5-] was examined by single-crystal X-ray crystallography ((PS)H+ = protonated 1,8-bis(dimethylamino)naphthalene): P1, a = 8.241 (1) ?, b = 8.768 (2) ?, c = 12.591 (3) ?, α = 74.08 (2)°, β = 78.00 (2)°, γ = 80.23 (2)°, Z = 2, T = -106°C. Unlike other salts of the OTeF5- anion, [(PS)H+][OTeF5-] did not exhibit any O/F disorder. Since the spectroscopic data for [(PS)H+][OTeF5-] closely matched those of [N(n-Bu)4+][OTeF5-], it was concluded that this structure contains the best approximation of the structure of the free OTeF5- anion. The librationally corrected results are Te-O = 1.803 ?, Te-Fax = 1.872 ?, Te-Feq = 1.870 ? (average), and O-Te-Feq = 95.2° (average). A normal-coordinate analysis of OTeF5- was carried out by using this geometry and spectroscopic data for the 16O and 18O equivalents of [N(n-Bu)4+][OTeF5-].
