New complexes of Cu(II) with dipicolinate and pyridyl-based ligands: An experimental and DFT approach

Luzardo, Florencia; Álvarez, Natalia; Kremer, Carlos; Camargo, Andréa Simone Stucchi de; Gancheff, Jorge S.

doi:10.1016/j.saa.2017.04.003

Cited by 3 publications

(3 citation statements)

References 56 publications

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“…All the complexes were screened for antifungal and antibacterial activity. [22] Jana et al have synthesized mononuclear Cu(II) complex [Cu(L)Cl from a tridentate Schiff base ligand, piperidin-2-ylmethyl-pyridin-2ylmethylene-amine(L). The single-crystal X-ray complex structure shows a square-pyramidal geometry.…”

Section: Biological Importance Of Copper and Copper Complexesmentioning

confidence: 99%

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2024

IJPSCR

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Schiff base plays a key role in the evolution of coordination chemistry as they form stable coordination compounds with most of the transition metal ions. Some important transition metals such as Co, Mn, Ni, Zn, and Cu have a significant role in the synthesis of the Schiff base metal complex. The synthesis of Schiff base transition metal Cu(II) complexes using Schiff base as ligands is studied keeping in view the possibility of obtaining coordination compounds of new structure with more stability. They also show excellent biological activities such as anti-inflammatory, analgesic, antibiotic, antioxidative, antifungal, antibacterial, antiviral, and enzymatic activities. The ligand and metal complexes are characterized by elemental analyses, molar conductivity, magnetic moment, FT-IR, UV-Vis, Mass, and ¹H-NMR spectrometry as well as thermal analyses. This review paper summarizes to know about the chemistry of different derivatives of substituted Schiff bases and their Cu(II) complexes with their biological importance.

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Section: Biological Importance Of Copper and Copper Complexesmentioning

confidence: 99%

Untitled

2024

IJPSCR

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“…Теория функционала плотности (DFT) часто применяется для исследования структуры систем, содержащих металл и органический лиганд [17][18][19][20][21][22][23][24][25][26][27][28][29][30][31]. Полученные таким образом результа-https://doi.org/10.26565/2220-637X-2018-31-05 ты, более чем удовлетворительно коррелируют с информацией, полученной из альтернативных методов исследования структуры комплексов.…”

Section: Introductionunclassified

“…Полученные таким образом результа-https://doi.org/10.26565/2220-637X-2018-31-05 ты, более чем удовлетворительно коррелируют с информацией, полученной из альтернативных методов исследования структуры комплексов. Обменно-корреляционный гибридный функционал B3LYP [32][33] является наиболее часто встречаемым методом DFT в применении к подобным системам [26][27][28][29][30][31]. Однако, ряд исследований показал, что данный функционал является неточным для систем со значительным дисперсионным взаимодействием [34][35], которые проявляются в комплексах, содержащих d-металл.…”

Section: Introductionunclassified

Complexation of Cu(BF4)2 with 3-hydroxyflavone in acetonitrile: quantum chemical calculation

2018

Chemical Series

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In the article the results of the quantum chemical study of copper (II) solvato-complexes with acetonitrile (AN), tetrafluoroborate anion (BF4–) and 3-hydroxyflavone (flv) of the composition [Cu(AN)6]2+, [Cu(BF4)(AN)5]+, [Cu(flv)(AN)5]2+, [Cu(flv)(BF4)(AN)4]+ are presented. Calculations were done using density function theory (DFT) on the M06-2X/6-311++G(d,p) level of theory. Obtained results were interpreted in terms of complexes geometry and topology of electron density distribution using non-covalent interactions (NCI) approach. It was shown that flv molecule is a monodentate ligand in copper (II) complexes and coordinates central atom via carbonyl oxygen. Intramolecular hydrogen bond that exists in an isolated flv molecule was found to be broken upon [Cu(flv)(AN)5]2+ complex formation. In [Cu(flv)(AN)5]2+ complex, a significant rotation of phenyl ring over the planar chromone fragment was spotted as a consequence of intramolecular hydrogen bond breaking. Upon inclusion of BF4– anion to the first solvation shell of Cu2+, an intracomplex hydrogen bond was formed between hydrogen atom of hydroxyl group of flv molecule and the closest fluorine atom of BF4– anion. NCI analysis had shown that a hydrogen bond between hydrogen atom of hydroxyl group of flv molecule and the closest fluorine atom of BF4– anion is significantly stronger than intramolecular hydrogen bond in an isolated flv molecule. In addition, flexible phenyl ring of flv molecule in [Cu(flv)(BF4)(AN)4]+ complex was found to be internally stabilized by the weak van der Waals attraction between oxygen atoms of chromone ring and phenyl hydrogens. These evidences led to a conclusion that [Cu(flv)(BF4)(AN)4]+ complex is more stable, comparing to the in [Cu(flv)(AN)5]2+ complex.

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