Crystal structure and Hirshfeld surface analysis of chiral catena -poly[ L -histidinediium [[diiodidocuprate(I)]-μ-iodido] monohydrate]
Year: 2025
Type: article
Abstract: The title compound, {(C 6 H 11 N 3 O 2 )[CuI 3 ]·H 2 O} n or (L-HisH 2 )CuI 3 ·H 2 O ( 1 ), is a chiral organic–inorganic compound that crystallizes in the monoclinic P 2 1 space group. The asymmetric unit of 1 consists of one diprotonated L-histidinium cation {4-[(2 S )-2-azaniumyl-2-carboxyethyl]-1 H -imidazol-3-ium}, one Cu + cation, three iodide anions, and one co-crystallized water molecule. The Cu + cations is four-coordinated by iodide anions forming a [CuI 4 ] unit. Structural analysis of the [CuI 4 ] unit using the Baur, τ 4 , and τ 4 ′ indices reveals its slight deviation from ideal tetrahedral geometry. Two iodide anions from each [CuI 4 ] unit bridge adjacent Cu + centers, forming chiral left-handed helical [CuI 3 ] n 2 n − polymeric chains. The biprotonated L-histidinium cations balance their negative charge and form N—H...I, O—H...I, and weak C—H...I hydrogen bonds with the [CuI 3 ] n 2 n − chains. According to the Hirshfeld surface analysis, the main contributions to the crystal packing arise from H...I and H...O contacts, while C...I and N...I interactions indicate the presence of I...π contacts. The compound reported here represents the first example of a chiral A 2 Cu X 3 -type metal halide, which shows potential for second-harmonic generation, polarized blue-light emission, and other non-linear optical applications.
Authors: Valerii Y. Sirenko, Valeriia N. Ovdenko, Vadim A. Potaskalov, Mircea-Odin Apostu, Il'ya A. Gural'skiy
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $500
Award: G7189650432
OpenAlex ID: W4416423131
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