Synthesis, molecular structure, mesomorphism and DFT/TD-DFT calculations of square-planar bis[1-((p-tolylimino)methyl) naphthalen-2-olato-c2N,O]nickel and copper(II) complexes

被引：10

作者：

Mim, Afsana ^{[1
]}

Enamullah, Mohammed ^{[1
]}

Haque, Imdadul ^{[1
]}

Mohabbat, Abdulrahman ^{[2
]}

Janiak, Christoph ^{[2
]}

机构：

[1] Jahangirnagar Univ, Dept Chem, Dhaka 1342, Bangladesh

[2] Univ Dusseldorf, Inst Anorgan Chem & Strukturchem, Univ Str 1, D-40225 Dusseldorf, Germany

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2023年 / 1291卷

关键词：

Ni and Cu(II) schiff base complexes; X-ray structure; Mesomorphism; Cyclic voltammograms; DFT; TD-DFT calculations; LIQUID-CRYSTALLINE PROPERTIES; X-RAY; MESOGENIC PROPERTIES; BASE COMPLEXES; SCHIFF-BASES; NICKEL(II); METALLOMESOGENS; SPECTROSCOPY; DERIVATIVES; INVERSION;

D O I：

10.1016/j.molstruc.2023.135669

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Reaction of the Schiff base ligand (E)-1-((p-tolylimino)methyl)naphthalen-2-ol (HL) with nickel(II) and copper (II) acetate provides the bis[1-((p-tolylimino)methyl)naphthalen-2-olato-c2N,O]Ni and Cu(II) complexes (1 and 2), respectively. X-ray structure determinations reveal coordination of two N,O-chelate Schiff base ligands to the metal ion in a square-planar geometry for both the complexes. The phase purity of bulk microcrystalline samples is confirmed by Powder XRD patterns. The solid-state magnetic moment (& mu;eff = 2.73 (1) and 2.06 & mu;B (2)) indicates paramagnetic nature of the complexes. Thermal analyses by differential scanning calorimetry (DSC) and polarizing light microscopic (PLM) observations suggest mesomorphic property for 2. Cyclic voltammograms recommend a quasi-reversible two one electron charge transfer processes for 2 in dimethylformamide. Geometry optimization and excited state properties by DFT/TD-DFT calculations reproduce the experimental bond distances and angles as well as the experimental electronic spectra.

引用

页数：9

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