4,4-Bis(isopropylthio)-1,1-diphenyl-2-azabuta-1,3-diene Adducts with Cadmium(II), Mercury(II) and Copper(I) Iodides: Crystal, Molecular and Electronic Structures of d 10 Transition Metal Chelate Complexes.

Autor:	Kinghat, Rodolphe, Khatyr, Abderrahim, Knorr, Michael, Strohmann, Carsten, Kubicki, Marek M.
Předmět:	ATOMS in molecules theory TRANSITION metals TRANSITION metal complexes COPPER MOLECULAR structure ELECTRONIC structure COORDINATION polymers IODIDES
Zdroj:	Chemistry (2624-8549); Feb2024, Vol. 6 Issue 1, p62-80, 19p
Abstrakt:	The thioether-functionalized 2-azabutadiene (iPrS)2C=C(H)-N=CPh2 L ligates to CdI2 and HgI2 to form the chelate compounds [CdI2{(iPrS)2C=C(H)-N=CPh2] (1) and [HgI2(iPrS)2C=C(H)-N=CPh2] (2). Their crystal structures were solved via X-ray diffraction. Both crystallize in the non-centrosymmetric space groups: monoclinic P21 (1) and orthorhombic P212121 (2), respectively. The closed-shell d10 metal centers are four-coordinated (two iodides and S and N coordinating atoms from the ligand L) in both complexes. The geometrical indexes τ indicate that a highly distorted trigonal pyramidal is adopted for 1 and a seesaw geometry for 2. The comparative nature of metal–ligand bonds is discussed on the basis of metric parameters and of QT-AIM (quantum theory of atoms in molecules) calculations. L was also treated with CuI to obtain the dinuclear species [LCu(μ2-I2)CuL] (3), in which the two Cu(I) centers are linked by a short metal–metal bond. The geometric and electronic properties of 3 are compared with those of 1 and 2. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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