Spectroscopic, EPR, X-ray structural, and DFT studies of the complex compound of N-4-donor ligand with copper(II)

Küçük Resim Yok

Tarih

2020

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

Elsevier

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

A new mononuclear neutral five-coordinate copper(II) coordination compound [Cu(L)(H2O)] (1) (L = 6,6'-bis(NH-benzimidazol-2-yl)-2,2'-bipyridine) was synthesized and characterized by IR, UV-Vis, EPR and LC-MS (APCI) analysis. the crystal structure was also determined by X-ray crystallography. in 1, the copper(II) center adopts a five-coordinate distorted square-pyramidal (SP) geometry in which the basal plane formed by four of the nitrogen atoms of the ligand while the apical position is occupied by the oxygen atom of the water molecule. the four Cu-N bond lengths are 1.987(4), 1.992(4), 2.020(5) and 2.027(4) angstrom, and the longest bond of the apical Cu-O-w is 2.234(4) angstrom. the ligand undergoes deprotonation upon coordination to the metal center and acts as a dianionic tetradentate chelate to form a neutral complex [CuN4O]. the X-band EPR data of 1 are in agreement with the crystallographic data indicating a typical five-coordinate SP geometry. This geometry is also obtained by Density Functional Theory calculations. Time-dependent (TD) DFT calculations were used to shed light on the assignment and the nature of the electronic transitions observed in the UV-Vis spectrum. the calculated results are found to be consistent with the experimental data. Non-linear optical properties were also calculated by DFT calculations. (C) 2020 Elsevier B.V. All rights reserved.

Açıklama

Anahtar Kelimeler

Copper, EPR, Tetradentate, Bipyridine, Benzimidazole, Density functional theory

Kaynak

Journal of Molecular Structure

WoS Q Değeri

Q3

Scopus Q Değeri

Q2

Cilt

1214

Sayı

Künye