Synthesis, crystal structure, characterization, Hirshfeld surface, and DFT studies of a dimeric copper complex of 3-methylpyridine-2-carboxylic acid

Anupam Datta; Vikas Kumar Dakua; Debadrita Roy; Purak Das; Satadal Paul; Kanak Roy; Subhra Mishra; Mahendra Nath Roy

doi:10.5155/eurjchem.17.1.62-68.2725

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Published: Mar 31, 2026

DOI: https://doi.org/10.5155/eurjchem.17.1.62-68.2725

Keywords:

DFT, MOF, SCXRD, Cu(II) complex, Hirshfeld topology, Hydrothermal synthesis

Section

Research Article

Issue

Vol. 17 No. 1 (2026): March 2026

Dates

Received 2025-11-14
Accepted 2026-02-05
Published 2026-03-31

Anupam Datta

Department of Chemistry, Alipurduar University, Alipurduar, 736122, India

https://orcid.org/0000-0003-4888-1954

Vikas Kumar Dakua

Department of Chemistry, Alipurduar University, Alipurduar, 736122, India

https://orcid.org/0000-0002-3843-7166

Debadrita Roy

Department of Chemistry, University of North Bengal, Siliguri, 734013, India

https://orcid.org/0009-0004-7848-6538

Purak Das

Department of Chemistry, Rishi Bankim Chandra College, North 24 Parganas, 743165, India

https://orcid.org/0000-0001-6229-8306

Satadal Paul

Department of Chemistry, Bangabasi Morning College, Kolkata, 700009, India

https://orcid.org/0000-0001-6425-0285

Kanak Roy

Department of Chemistry, Alipurduar University, Alipurduar, 736122, India

https://orcid.org/0000-0002-2075-3056

Subhra Mishra

Department of Chemistry, Kharagpur College, Kharagpur, 721305, India

https://orcid.org/0009-0007-9426-5403

Mahendra Nath Roy

Department of Chemistry, University of North Bengal, Siliguri, 734013, India

https://orcid.org/0000-0002-7380-5526

Abstract

A Cu(II) complex with 3-methylpyridine-2-carboxylic acid, formulated as (C₁₄H₁₂CuN₂O₄)_n (Complex I), was synthesized and characterized using infrared spectroscopy (IR), thermogravimetric analysis (TGA) and single-crystal X-ray diffraction. The crystal structure of Complex I is monoclinic, space group P2₁/c, with unit-cell parameters a = 4.9892(6) Å, b = 15.002(2) Å, c = 8.5649(12) Å, and volume V = 638.49(15) Å³. The Cu(II) center adopts a quasioctahedral coordination geometry and is located at a crystallographic inversion center. Density functional theory (DFT) calculations and Hirshfeld surface analysis revealed that noncovalent interactions, including H···O, H···C, and π···π contacts, play a significant role in stabilizing the three-dimensional supramolecular architecture of the complex.

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Datta, A.; Dakua, V. K.; Roy, D.; Das, P.; Paul, S.; Roy, K.; Mishra, S.; Roy, M. N. Synthesis, Crystal Structure, Characterization, Hirshfeld Surface, and DFT Studies of a Dimeric Copper Complex of 3-Methylpyridine-2-Carboxylic Acid. Eur. J. Chem. 2026, 17, 62-68.

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University of North Bengal, Siliguri, 734013, India.

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