Octahedral Ni(II) and Cu(II) complexes with a new hexadentate (NSN)2 donor ligand: Synthesis, characterization, X-ray structure and DFT calculations

Jana, Mahendra Sekhar; Pramanik, Ajoy Kumar; Mondal, Tapan Kumar

doi:10.1016/j.poly.2014.03.052

Cited by 13 publications

(5 citation statements)

References 48 publications

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“…) using 10 −4 mol L −1 dimethylsulfoxide solution. These are 3 A 2g (F)→ 3 T 2g(F) (υ 1 ) (8803 cm −1 ), 3 A 2g (F)→ 3 T 1g(F) (υ 2 ) (14 285 cm −1 ) and 3 A 2g (F)→ 3 T 1g(P) (υ 3 ) (23 809 cm −1 ), which may give a clue to an octahedral bonding symmetry . The presence of two unpaired electrons is strongly revealed by the measured magnetic moment value of 3.37 BM.…”

Section: Resultsmentioning

confidence: 84%

Synthesis of azo‐functionalized ion‐imprinted polymeric resin for selective extraction of nickel(II) ions

Monier

Shafik

Abdel-Latif

2018

Polymer International

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Section: Resultsmentioning

confidence: 84%

Synthesis of azo‐functionalized ion‐imprinted polymeric resin for selective extraction of nickel(II) ions

Monier

Shafik

Abdel-Latif

2018

Polymer International

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“…). The results were fitted to the linear mathematical expression of the Langmuir and Freundlich models given by

\frac{C_{e}}{q_{e}} = \frac{1}{K_{normalL} q_{normalm}} + \frac{C_{e}}{q_{m}}

\ln q_{normale} = \ln K_{normalF} - \frac{1}{n} \ln C_{normale}

respectively . The corresponding parameters including the extracted amounts of PhLA ( q e mg g −1 ), the equilibrium PhLA concentration in the supernatant solution ( C e mg L −1 ), the Langmuir constant ( K L L mg −1 ) and the maximum adsorption capacity ( q m mg g −1 ) along with Freundlich constants ( K F and n ) were calculated and are tabulated in Table .…”

Section: Resultsmentioning

confidence: 99%

Surface molecular imprinting of nylon fibers for chiral recognition of d‐phenyllactic acid

Bukhari

Monier

Elsayed

2019

Polymer International

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In the current work, synthetic polyamide nylon fibers were modified via the strategy of surface molecular imprinting to develop enantio-selective adsorbent fabrics for chiral recognition of D-phenyllactic acid (D-PhLA). The nylon fibers were first modified by grafting of polyacrylamide and then the incorporated amide groups were converted into functional amino groups via treatment with NaOCl (Hofmann degradation). The amino-functionalized nylon fibers (Ny-NH 2 ) were interacted with the targeted D-PhLA enantiomer before crosslinking the amino-containing grafted chains with glutaraldehyde crosslinker followed by leashing the template D-PhLA out of the formed surface polymeric matrix by lowering the pH to 1 to finally produce the desired enantio-selective adsorbent fibers DP-Ny. Different instrumental methods such as elemental analysis, Fourier transform infrared spectroscopy, XRD and TGA were employed to examine all the synthetic procedures. SEM was also utilized to observe the morphological appearances of both native and modified nylon fibers. Moreover, the optimum extraction of D-PhLA was found to occur at pH 7. Isotherm studies of the prepared DP-Ny fibers obeyed the common Langmuir linear equation with q m values 130 ± 2 and 75 ± 1 mg g −1 in the case of D-PhLA and L-PhLA, respectively. Furthermore, the enantiomeric resolution of (±)-PhLA racemate was successfully carried out by a column technique with enantiomeric excess reaching approximately 78%.

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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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Octahedral Ni(II) and Cu(II) complexes with a new hexadentate (NSN)2 donor ligand: Synthesis, characterization, X-ray structure and DFT calculations

Cited by 13 publications

References 48 publications

Synthesis of azo‐functionalized ion‐imprinted polymeric resin for selective extraction of nickel(II) ions

Synthesis of azo‐functionalized ion‐imprinted polymeric resin for selective extraction of nickel(II) ions

Surface molecular imprinting of nylon fibers for chiral recognition of d‐phenyllactic acid

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

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