European Journal of Chemistry

Halide bridged organophosphorus complexes of HgX2 (X: I, Br and Cl): Synthesis, structure and theoretical studies

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Published: Mar 31, 2021
DOI: https://doi.org/10.5155/eurjchem.12.1.23-31.2039
Keywords:
DFT, Mercury halides, X-ray crystal structure, Hirshfeld surface studies, Halide bridged complexes, Triphenyl phosphine ligand
Section
Research Article
Issue
Vol. 12 No. 1 (2021): March 2021
Dates
Received 2020-08-31
Accepted 2020-12-20
Published 2021-03-31
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Jahangir Mondal
Department of Chemistry, School of Physical Sciences, Guru Ghasidas Vishwavidyalaya, Bilaspur, Chhattisgarh, 495009, India
https://orcid.org/0000-0001-9867-5193
Amit Kumar Manna
Department of Chemistry, School of Physical Sciences, Guru Ghasidas Vishwavidyalaya, Bilaspur, Chhattisgarh, 495009, India
https://orcid.org/0000-0002-9605-2168
Goutam Kumar Patra
Department of Chemistry, School of Physical Sciences, Guru Ghasidas Vishwavidyalaya, Bilaspur, Chhattisgarh, 495009, India
https://orcid.org/0000-0003-3151-0284

Abstract

Three organophosphorus mercury (II) coordination compounds [Hg2(µ-X)2X2(PPh3)2] {X: I (1), Br (2), and Cl (3)} have been synthesized by the reaction of mercury (II) halides with triphenylphosphine. The prepared complexes were characterized by spectroscopic techniques as well as by elemental analysis. The crystal structure of [Hg2(µ-I)2I2(PPh3)2] (1) was obtained by single-crystal X-ray diffraction study. Crystal data for [Hg2(µ-I)2I2(PPh3)2], C36H30Hg2I4P2: Monoclinic, space group P21/c (no. 14), a = 19.2115(13) Å, b = 11.1291(8) Å, c = 19.0599(14) Å, β = 90.461(2)°, V = 4075.0(5) Å3, Z = 4, T = 293.15 K, μ (MoKα) = 10.657 mm-1, Dcalc = 2.336 g/cm3, 46095 reflections measured (4.23° ≤ 2Θ ≤ 49.994°), 7182 unique (Rint = 0.0563, Rsigma = 0.0365) which were used in all calculations. The final R1 was 0.0322 (I > 2σ(I)) and wR2 was 0.0780 (all data). The single crystal analysis of [Hg2(µ-I)2I2(PPh3)2] complex revealed that it has dimeric structure with bridged halides. [Hg2(µ-I)2I2(PPh3)2] complex has also a supramolecular arrangement through I···H-C interactions. The crystal packing and supramolecular features of these coordination compounds have also been studied using geometrical analysis, Hirshfeld surface analysis and DFT studies. Hirshfeld surface analysis indicated that H···H (49.3%), C···H (10.6%), and I···H (12.8%) interactions are the primary contributors to the intermolecular stabilization in the crystal. The equilibrium geometries of the studied complexes are investigated theoretically at the B3LYP/LANL2DZ level of theory. The calculated energy gap between HOMO-LUMO orbitals for complexes 1, 2, and 3 are in the trend of complex 3 > 2 > 1.


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Mondal, J.; Manna, A. K.; Patra, G. K. Halide Bridged Organophosphorus Complexes of HgX2 (X: I, Br and Cl): Synthesis, Structure and Theoretical Studies. Eur. J. Chem. 2021, 12, 23-31.

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