European Journal of Chemistry 2022, 13(4), 393-401 | doi: https://doi.org/10.5155/eurjchem.13.4.393-401.2318 | Get rights and content

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Rationalization of supramolecular interactions of a newly synthesized binuclear Cu(II) complex derived from 4,4′,6,6′-tetramethyl 2,2′-bipyrimidine ligand through Hirshfeld surface analysis


Samit Pramanik (1) orcid , Subrata Mukhopadhyay (2) orcid , Kinsuk Das (3,*) orcid

(1) Department of Chemistry, Jadavpur University, Kolkata 700032, West Bengal, India
(2) Department of Chemistry, Jadavpur University, Kolkata 700032, West Bengal, India
(3) Department of Chemistry, Chandernagore College, Hooghly, West Bengal 712136, India
(*) Corresponding Author

Received: 10 Aug 2022 | Revised: 12 Sep 2022 | Accepted: 19 Sep 2022 | Published: 31 Dec 2022 | Issue Date: December 2022

Abstract


A new binuclear copper (II) complex [Cu2L2Cl4(H2O)2] (1) derived from 4,4',6,6'-tetramethyl-2,2'-bipyrimidine (L) has been synthesized and characterized by the single crystal X-ray diffraction method. Single crystal analysis of complex 1 reveals that it crystallizes in the space group P21/n under a monoclinic system (β = 97.995(2)°, a = 7.6483(2), b = 7.2158(3) and c = 17.8477(6) Å). The ligand acts as a bis-bidentate one and each copper (II) center bears a square pyramidal geometry exploiting N2Cl2O chromophore. In the solid state, the complex is stabilized through classical O-H···Cl intermolecular hydrogen bonding incorporating coordinated water (as a solvent) and chloride ions and lone pair···π interactions. The Hirshfeld surface analysis demonstrates H···H/H···H, H···Cl/Cl···H, H···C/C···H, and C···Cl/Cl···C intermolecular interactions as the major contributor interactions in the solid-state packing of the molecular crystal. Interaction energy calculations carried out employing the wavefunction generated via B3LYP/6-31G(d,p) highlight the dominance of electrostatic energy and the contribution of polarization and dispersion energy towards the total energy of complex 1 in the solid state.


Keywords


Hirshfeld surface; Bipyrimidine derivative; Lone pair···π interactions; Supramolecular architectures; Hydrogen bonding interactions; Single crystal X-ray crystallography

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DOI: 10.5155/eurjchem.13.4.393-401.2318

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Funding information


The Council of Scientific and Industrial Research (CSIR, File no. 09/096(0947)/2018-EMR-I), New Delhi, India.

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How to cite


Pramanik, S.; Mukhopadhyay, S.; Das, K. Eur. J. Chem. 2022, 13(4), 393-401. doi:10.5155/eurjchem.13.4.393-401.2318
Pramanik, S.; Mukhopadhyay, S.; Das, K. Rationalization of supramolecular interactions of a newly synthesized binuclear Cu(II) complex derived from 4,4′,6,6′-tetramethyl 2,2′-bipyrimidine ligand through Hirshfeld surface analysis. Eur. J. Chem. 2022, 13(4), 393-401. doi:10.5155/eurjchem.13.4.393-401.2318
Pramanik, S., Mukhopadhyay, S., & Das, K. (2022). Rationalization of supramolecular interactions of a newly synthesized binuclear Cu(II) complex derived from 4,4′,6,6′-tetramethyl 2,2′-bipyrimidine ligand through Hirshfeld surface analysis. European Journal of Chemistry, 13(4), 393-401. doi:10.5155/eurjchem.13.4.393-401.2318
Pramanik, Samit, Subrata Mukhopadhyay, & Kinsuk Das. "Rationalization of supramolecular interactions of a newly synthesized binuclear Cu(II) complex derived from 4,4′,6,6′-tetramethyl 2,2′-bipyrimidine ligand through Hirshfeld surface analysis." European Journal of Chemistry [Online], 13.4 (2022): 393-401. Web. 5 Feb. 2023
Pramanik, Samit, Mukhopadhyay, Subrata, AND Das, Kinsuk. "Rationalization of supramolecular interactions of a newly synthesized binuclear Cu(II) complex derived from 4,4′,6,6′-tetramethyl 2,2′-bipyrimidine ligand through Hirshfeld surface analysis" European Journal of Chemistry [Online], Volume 13 Number 4 (31 December 2022)

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