European Journal of Chemistry

Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies on (2,2’-bipyridine)chlorobis(N,N-bis(thiophen-2-ylmethyl)dithiocarbamato-S,S’)zinc(II) complex

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Published: Mar 31, 2022
DOI: https://doi.org/10.5155/eurjchem.13.1.91-98.2212
Keywords:
Ligand, IR spectroscopy, Crystal structure, Zinc(II) dithiocarbamate, Density functional theory, Hirshfeld surface analysis
Section
Research Article
Issue
Vol. 13 No. 1 (2022): March 2022
Dates
Received 2021-11-15
Accepted 2021-12-26
Published 2022-03-31
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Soundararajan Eswari
Department of Chemistry, Faculty of Science, Annamalai University, Annamalainagar 608 002, India
https://orcid.org/0000-0002-9089-0814
Subbiah Thirumaran
Department of Chemistry, Faculty of Science, Annamalai University, Annamalainagar 608 002, India
https://orcid.org/0000-0002-5771-5328

Abstract

Bis(N,N-bis(thiophen-2-ylmethyl)dithiocarbamato-S,S’)zinc(II) complex (1) and (2,2’-bipyridine)chlorobis(N,N-bis(thiophen-2-ylmethyl)dithiocarbamato-S,S’)zinc(II) complex (2) were synthesized. Complex 2 (final product) was structurally characterized by single crystal X-ray diffraction studies. Complex 2 (C21H18ClN3S4Zn) crystallized in triclinic crystal system with space group P-1 (no. 2), a = 8.7603(4) Å, b = 10.7488(6) Å, c = 13.0262(7) Å,    α = 103.965(2)°, β = 91.913(2)°, γ = 104.944(2)°, V = 1144.07(10) Å3, Z = 2, T = 302(2) K, μ(MoKα) = 1.569 mm-1, Dcalc = 1.572 g/cm3, 14892 reflections measured (4.838° ≤ 2Θ ≤ 56.52°), 5570 unique (Rint = 0.0188, Rsigma = 0.0230) which were used in all calculations. The final R1 was 0.0810 (I > 2σ(I)) and wR2 was 0.2788 (all data). Complex 2 displays distorted square pyramidal coordination geometry. Crystal structure analysis of complex 2 shows that the crystal packing is mainly stabilized by C-H···π (chelate) and C-H···Cl interactions. Hirshfeld surface analysis was carried out to explore deeply into the nature and type of non-covalent interactions. The molecular and electronic structures of complexes 1 and 2 were also studied by DFT quantum chemical calculations.


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Eswari, S.; Thirumaran, S. Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Studies on (2,2’-bipyridine)chlorobis(N,N-bis(thiophen-2-ylmethyl)dithiocarbamato-S,S’)zinc(II) Complex. Eur. J. Chem. 2022, 13, 91-98.

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Supporting Agencies

The American Chemical Society Petroleum Research Fund (PRF# 12345-AC1), the State of Delaware, the National Institute of General Medical Sciences (P20GM123456) from the National Institutes of Health (INBRE program), and a NSF EPSCoR grant IIA-1234567.
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