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Accessing Valuable Ligand Supports for Transition Metals: A Modified, Intermediate Scale Preparation of 1,2,3,4,5-Pentamethylcyclopentadiene

Accessing Valuable Ligand Supports for Transition Metals: A Modified, Intermediate Scale Preparation of 1,2,3,4,5-Pentamethylcyclopentadiene

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Synthesis and structural characterization of the dichloride complex formed by carb-oxy-functionalized

Liudmyla V Tsymbal¹, Irina L Andriichuk¹, Alexandru-Constantin Stoica²

¹L. V. Pisarzhevskii Institute of Physical Chemistry of the National Academy of Sciences of Ukraine, Prospekt Nauki 31, 03028, Kyiv, Ukraine.

Acta Crystallographica. Section E, Crystallographic Communications

|June 9, 2025

Abstract:

The asymmetric unit of the complex [3,10-bis-(3-carb-oxy-prop-yl)-1,3,5,8,10,12-hexa-aza-cyclo-tetra-decane-κ⁴ N ¹,N ⁵,N ⁸,N ¹²]di-chlorido-copper(II), [CuCl₂(C₁₆H₃₄N₆O₄)] or [Cu(H₂ L)Cl₂] (I), consists of a centrosymmetric macrocyclic Cu^II dication and a chloride anion. The components of the heterometallic compound poly[[aqua-[μ₃-3,10-bis-(3-carb-oxy-prop-yl)-1,3,5,8,10,12-hexa-aza-cyclo-tetra-dec-ane-κ⁴ N ¹,N ⁵,N ⁸,N ¹²:κ² O,O':κ² O'',O''']-μ-chlorido--copper(II)cadmium(II] 1.25-hydrate], {[CuCd(C₁₆H₃₂N₆O₄)Cl₂(H₂O)]·1.25H₂O} _n or {[CuCd(L)(H₂O)Cl₂]·1.25H₂O} _n (II) are [Cu(L)(H₂O)] moieties coordinated to CdCl₂ units via the deprotonated carb-oxy-lic groups of the macrocycle, and four water mol-ecules of crystallization with partial occupancies. In each compound, the Cu^II ion coord-inates in the equatorial plane by the four secondary N atoms of the macrocyclic ligand, which adopts the most energetically stable trans-III conformation, and two mutually trans axial ligands in tetra-gonally elongated trans-CuN₄Cl₂ and trans-CuN₄(H₂O)Cl octa-hedral geometries in I and II, respectively. The coordination environment of the Cd^II ion in II is a CdO₄Cl₂ distorted octa-hedron formed by two bidentately coordinated deprotonated carb-oxy-lic groups of different macrocycles and two chloride anions, one of which displays a μ₂-bridging function between the Cu^II and Cd^II ions. The extended structures of both complexes are distinctly lamellar. In particular, due to hydrogen-bonding inter-actions with participation of carb-oxy-lic groups, chloride atoms and secondary amino groups of the macrocycle, the electro-neutral mol-ecules in crystal of I are arranged in chains running in the [101] direction; hydrogen bonding between the chains leads to layers parallel to the (101) plane. In crystal of II, polymeric chains running along the [101] direction are joined into layers parallel to the (101) plane via formation of Cu-Cl bonds and inter-chain hydrogen bonds. There are no hydrogen-bonding inter-actions between the layers and the three-dimensional structure of II is based on the weak C-H⋯O and C-H⋯Cl contacts.

Keywords:

3-carboxypropyl substituent cadmium coordination polymer copper crystal structure diazacyclam hydrogen bonds.

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