First - principles study of the hexahalogenotechnetate ( IV ) ions TcX 2 6 [ X = Cl , Br ]
نویسندگان
چکیده
We report all-electron scalar relativistic calculations of the structural and electronic properties of the octahedral hexahalogenotechnetate(IV) ions TcX 6 [X = Cl, Br] using spin-polarized density functional theory. The calculated bond distances are in good agreement with X-ray diffraction (XRD) and extended X-ray absorption fine structure (EXAFS) data available for salts of hexachloride and hexabromide technetate ions. Molecular-orbital analysis shows the importance of the hybridization between Tc 4d orbitals and p orbitals of the ligands. Normal modes of vibration of the hexachloride and hexabromide complexes of Tc and Re have also been computed and assessed by comparison with spectral data for salt crystals of technetate/rhenate complex ions. 2010 Elsevier B.V. All rights reserved.
منابع مشابه
Modular forms and generalized anomaly cancellation formulas
0. Introduction In [1], gravitational anomaly cancellation formulas are derived from direct computations. In particular, in dimension 12, the Alvarez-Gaumé and Witten ‘‘miraculous cancellation’’ formula can be written as {L(TX, ∇TX )}(12) = {8A(TX, ∇TX )ch(TCX, ∇TCX )}(12) − 32{A(TX, ∇TX )}(12), (0.1) where X is a twelve-dimensional Riemannian manifold, ∇TX is the associated Levi-Civita conn...
متن کاملA strategy for synthesis of ionic metal-organic frameworks.
For the first time, we designed and synthesized a new kind of ionic metal-organic framework with lanthanide ions and a carboxyl-functionalized ionic liquid, including [Er(4)(mu(3)-OH)(4)(mu(2)-O)(0.5)OL(4)(H(2)O)(3)] x Br(2.90) x Cl(1.10) x 2 H(2)O (MOF-1) and [PrL(H(2)O)(4)Cl] x Br x H(2)O(MOF-2).
متن کاملMultiphoton dissociation dynamics of BrCl and the BrCl+ cation.
Ion imaging methods have enabled identification of three mechanisms by which (79)Br(+) and (35)Cl(+) fragment ions are formed following one-color multiphoton excitation of BrCl molecules in the wavelength range 324.6 > lambda > 311.7 nm. Two-photon excitation within this range populates selected vibrational levels (v'= 0-5) of the [X (2)Pi(1/2)]5ssigma Rydberg state. Absorption of a third photo...
متن کامل//2-Halogenokomplexe von N-Bromsuccinimid und N-Bromphthalimid. Die Kristallstrukturen von PPh4[X(N-Bromsuccinimid)2] und von PPh4[X(N-Bromphthalimid)2] mit X = CI und Br /i2-Halogeno Complexes of N-Bromosuccinimide and N-Bromophthalimide. The Crystal Structures of PPh4 [X(N-Bromosuccinimide)2] and PPh4 [X(N-Bromophthalimide)2] with X = Cl and Br
,«2-Halogeno Complexes, N-Bromosuccinimide, N-Bromophthalimide, IR Spectra, Crystal Structure The ,«2-halogeno complexes PPh4[X(N-bromosuccinimide)2] and PPh4[X(N-bromophthalimide)2] with X = Cl and Br have been prepared by reactions of N-bromosuccinimide and N-bromophthalimide, respectively, with the corresponding tetraphenylphosphonium halides PPh4X in acetonitrile solutions. The compounds fo...
متن کاملReactivity of Cu(I) Compounds towards Ethylenediamine and Dimethylformamide: Crystal Structure of CuCl(PiPr3)n (n=1,2), CuX(PPh3)(en)2 (X=Cl, Br) and CuX(PPh3)(dmf)
The synthesis of several phosphine Cu(I) complexes is reported, and their reactivity towards the solvents ethylenediamine (en) and dimethylformamide (dmf) has been investigated. CuX(PPh3) [X = Cl (1), Br (2)], CuCl(PCy3) (3) and CuCl(PPr3)n [n = 1 (4), 2 (5)] were prepared according to adapted literature procedures. The complexes CuCl(PPr3)n were obtained in crystalline form from a hexane solut...
متن کامل