European Journal of Chemistry 2022, 13(1), 91-98 | doi: https://doi.org/10.5155/eurjchem.13.1.91-98.2212 | Get rights and content

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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


Soundararajan Eswari (1) orcid , Subbiah Thirumaran (2,*) orcid

(1) Department of Chemistry, Faculty of Science, Annamalai University, Annamalainagar 608 002, India
(2) Department of Chemistry, Faculty of Science, Annamalai University, Annamalainagar 608 002, India
(*) Corresponding Author

Received: 15 Nov 2021 | Revised: 20 Dec 2021 | Accepted: 26 Dec 2021 | Published: 31 Mar 2022 | Issue Date: March 2022

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)°, = 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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Keywords


Ligand; IR spectroscopy; Crystal structure; Zinc(II) dithiocarbamate; Density functional theory; Hirshfeld surface analysis

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DOI: 10.5155/eurjchem.13.1.91-98.2212

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Funding information


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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How to cite


Eswari, S.; Thirumaran, S. Eur. J. Chem. 2022, 13(1), 91-98. doi:10.5155/eurjchem.13.1.91-98.2212
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(1), 91-98. doi:10.5155/eurjchem.13.1.91-98.2212
Eswari, S., & Thirumaran, S. (2022). 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. European Journal of Chemistry, 13(1), 91-98. doi:10.5155/eurjchem.13.1.91-98.2212
Eswari, Soundararajan, & Subbiah Thirumaran. "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." European Journal of Chemistry [Online], 13.1 (2022): 91-98. Web. 12 Aug. 2022
Eswari, Soundararajan, AND Thirumaran, Subbiah. "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" European Journal of Chemistry [Online], Volume 13 Number 1 (31 March 2022)

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