Synthesis, Crystal Structure, and Theoretical Calculation of the Cd(II) Complex with 2-Aminobenzothiazole

Abstract

A novel complex, [CdL₂(CH₃COO)₂] (1), was synthesized and characterized by IR, elemental analysis, and X-ray diffraction single-crystal analysis. Its crystal structure was compared with a previously reported complex, [ZnL₂(CH₃COO)₂] (2). Complex (1) crystallizes in orthorhombic, space group Pna2(1) with a = 8.8821 (7) Å, b = 27.480 (3) Å, c = 9.0267 (8) Å, α = 90°, β = 90°, γ = 90°, V = 2203.3 (3) nm³, Z = 4, F(000) = 1064, S = 1.087, Dx = 1.601 g·cm⁻³, R ₁ = 0.0322, wR ₂ = 0.0708, μ = 1.211 mm⁻¹. Theoretical studies of complexes (1) and (2) were carried out by density functional theory (DFT) B3LYP method. CCDC: Complex (1): 886802, Complex (2): 901631.

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Keywords:

• 2-aminobenzothiazole
• amino-imino resonance
• complex
• crystal structure
• quantum chemistry calculation

Acknowledgments

This research was supported by the Specialized Research Fund for the Doctoral Program of Higher Education of China (grant No. 20120132110015), the National Natural Science Foundation of China (grant Nos. 21371161, 21071134 and 20971115), the Special Foundation for Young Teachers of Ocean University of China (grant No. 201113025) and the Natural Science Foundation of Shandong Province (grant No. ZR2012BQ026).