DFT Study of the Jahn-Teller Effect in Cu(II) Chelate Complexes
نویسندگان
چکیده
Density Functional Theory (DFT) in conjuction with the Intrinsic Distortion Path (IDP) is employed to study the Jahn-Teller (JT) effect in all four diastereoisomers of tris(ethylenediamine)copper(II) ([Cu(en)3] ) and tris(ethyleneglycol)copper(II) ([Cu(eg)3] ) complexes. As a consequence of the JT effect all the isomers tetragonally elongate to the C2 configurations. Although there are energy differences between the isomers of [Cu(en)3] , almost equal JT parameters suggest that chelate ring conformation does not have affect on the JT distortion. In a case of [Cu(eg)3] 2+ JT effect causes additional hydrogen bond formation and these two effects define the overall geometry of isomers.
منابع مشابه
Predicting ESR Peaks in Titanium (III), Vanadium (IV) and Copper (II) Complexes of Halo Ligands by NMR, ESR and NQR Techniques: A DFT Study
15 halo (I≥1/2) complexes of Ti (III), V (IV) and Cu (II) each possessing one unpaired electron were studied using DFT implemented in ADF.2010.02. A ten , NQCC and η parameters of metal ions and ligands were obtained from ESR/EPR program while their s and δ parameters were given by NMR/EPR program after optimization of complexes. Ligands having same values of these 5 parameters were spatially e...
متن کاملDENSITY FUNCTIONAL ELECTRONIC SPECTRUM OF THE CuO6 −10 CLUSTER AND POSSIBLE LOCAL JAHN-TELLER DISTORTIONS IN THE La-Ba-Cu-O SUPERCONDUCTOR
We present a density functional theory (DFT) calculation in the generalized gradient approximation to study the possibility for the existence of Jahn-Teller (JT) or pseudo Jahn-Teller (PJT) type local distortions in the La-Ba-Cu-O superconducting system. The analysis is based on the calculation and correspondingly group theory classification of the electronic ground state of the CuO6 −10 elonga...
متن کاملCu(II) and Zn(II) Complexes with an N- and O-Donor Ligand: Structural Characterization, Jahn-Teller Effect and Fluorescence
Cu(II) and Zn(II) salts react with 5-(1H-benzotriazol-1-ylmethyl)isophthalic acid (H2L) under hydrothermal conditions to yield two new complexes [Cu(L)(DMF)(H2O)] (1) and [Zn(L)] (2) [DMF = N,N-dimethylformamide], which have been characterized by single-crystal and powder Xray diffraction, IR, elemental and thermogravimetric analyses. As a result, 1 shows a chain structure, further linked toget...
متن کاملExplorer Synthetic , structural , spectroscopic and theoretical study of a Mn ( III ) - Cu ( II ) dimer containing a Jahn - Teller compressed Mn ion
and theoretical study of a Mn(III)-Cu(II) dimer containing a Jahn-Teller compressed Mn ion' Dalton Transactions, vol 42, no. 1, pp. 207-216. General rights Copyright for the publications made accessible via the Edinburgh Research Explorer is retained by the author(s) and / or other copyright owners and it is a condition of accessing these publications that users recognise and abide by the legal...
متن کاملCombined ligand field and density functional theory analysis of the magnetic anisotropy in oligonuclear complexes based on Fe(III)-CN-M(II) exchange-coupled pairs.
Magnetic anisotropy in cyanide-bridged single-molecule magnets (SMMs) with Fe(III)-CN-M(II) (M = Cu, Ni) exchange-coupled pairs was analyzed using a density functional theory (DFT)-based ligand field model. A pronounced magnetic anisotropy due to exchange was found for linear Fe(III)-CN-M(II) units with fourfold symmetry. This results from spin-orbit coupling of the [Fe(III)(CN)6](3-) unit and ...
متن کامل