Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach

Sayın, Koray; Karakaş, Duran; Karakuş, Nihat; Sayın, Tuba Alagöz; Zaim, Zinet; Kariper, Sultan Erkan

doi:10.1016/j.poly.2015.01.047

Cited by 35 publications

(12 citation statements)

References 47 publications

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“…Quantum chemical descriptors have been used in corrosion studies and determination of biological and chemical reactivities . The energy of HOMO ( E HOMO ), energy gap between LUMO and HOMO ( E GAP ), softness ( σ ) and nucleophilicity index ( N ) have been often used in many published papers . Therefore, these parameters were selected in this study.…”

Section: Resultsmentioning

confidence: 99%

“…[50] The energy of HOMO (E HOMO ), energy gap between LUMO and HOMO (E GAP ), softness (σ) and nucleophilicity index (N) have been often used in many published papers. [33,34,50] Therefore, these parameters were selected in this study. Selected quantum chemical parameters for the complexes were calculated at the B3LYP/LANL2DZ level and are given in Table 4.…”

Section: Quantum Chemical Parameters and Theoretical Formulamentioning

confidence: 99%

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New azo‐azomethine‐based transition metal complexes: Synthesis, spectroscopy, solid‐state structure, density functional theory calculations and anticancer studies

Sahan

Köse

Hepokur

et al. 2019

Applied Organom Chemis

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A novel tetradentate azo‐Schiff base ligand (H2L) was synthesized by 2:1 molar condensation of an azo‐aldehyde and ethylenediamine. Its mononuclear Cu(II), Ni(II), Co(II) and Zn(II) complexes were prepared and their structures were confirmed using elemental analysis, NMR, infrared and UV–visible spectroscopies and molar conductivity measurements. The results suggest that the metal ion is bonded to the tetradentate ligand through phenolic oxygens and imine nitrogens of the ligand. The solid‐state structures of the azo‐Schiff base ligand and its Cu(II) complex were determined using single‐crystal X‐ray diffraction studies. The azo‐Schiff base ligand lies on a crystallographic inversion centre and thus the asymmetric unit contains half of the molecule. X‐ray data revealed that keto–amine tautomer is favoured in the solid‐state structure of the ligand. In the structure of the Cu(II) complex, the Cu(II) ion is coordinated to two phenolate oxygen atoms and two imine nitrogen atoms of the azo‐Schiff base ligand with approximate square planar geometry. The anticancer activity of the synthesized complexes was investigated for human cancer cell line (MCF‐7) and cytotoxicity of the synthesized compounds was determined against mouse fibroblast cells (L929). The ligand and its complexes were found to show antitumor activity. The synthesized metal complexes were optimized at the B3LYP/LANL2DZ level and a new theoretical formula for MCF‐7 cells was also derived.

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Section: Resultsmentioning

confidence: 99%

Section: Quantum Chemical Parameters and Theoretical Formulamentioning

confidence: 99%

New azo‐azomethine‐based transition metal complexes: Synthesis, spectroscopy, solid‐state structure, density functional theory calculations and anticancer studies

Sahan

Köse

Hepokur

et al. 2019

Applied Organom Chemis

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“…Energy of HOMO is significant parameters to determine the chemical reactivity ranking. E HOMO is associated with electron donating ability and chemical reactivity of molecules increases with the increasing of E HOMO [29,30]. According to E HOMO , chemical reactivity ranking should be as follow:…”

Section: Computational Resultsmentioning

confidence: 99%

“…E LUMO is related with electron accepting from appropriate molecule. If E LUMO is decisive parameter, chemical reactivity ranking should be as follow: Other important parameter is E GAP and chemical reactivity increases with the decreasing of E GAP value [30]. According to E GAP , the ranking is given as follow.…”

Section: Computational Resultsmentioning

confidence: 99%

Experimental and Computational Investigations of Decolourization of Rhodamine B in Aqueous Solution

Temel¹,

Sayın²

2017

HJBC

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B u çalışmanın amacı fotokatalitik ve ultrasonik yöntem ile sulu çözeltideki Rodamin B (RhB)'nin renk gideriminin karşılaştırmalı olarak araştırılmasıdır. Ayrıca, RhB 0 and RhB +nin gaz fazında HF/6-31G seviyesindeki hesaplamalı araştırılması da yapılmıştır. RhB'nin fotokatalitik renk gideriminde TiO 2 ve gümüş yüklü TiO 2 (Ag-TiO 2 ) katalit olarak kullanılmıştır. RhB nin fotokatalitik yöntemle renk gideriminin azalan pH ile arttığı, ayrıca renk giderim oranının sadece UV ışığı ile ışınlamayla kıyaslandığında TiO 2 /UV varlığında daha da arttığı gözlenmiştir. Ag-yüklü TiO 2 in kullanılması ise renk giderme zamanını önemli ölçüde azaltmıştır. RhB nin renk gideriminde çeşitli tuzların, farklı pH'larda boya başlangıç derişiminin ve ses dalgası şiddetinin etkisinin de araştırıldığı ultrasonik yöntemle de çalışılmıştır. RhB nin ultrasonik yöntemle renk gideriminin azalan pH, artan ses şiddeti ve sulu çözeltiye eklenilen çeşitli tuzların etkisiyle arttığı gözlenmiştir. Renk gideriminin RhB başlangıç derişiminin artmasıyla azaldığı gözlenmiştir. Boyanın renk giderim oranı 554 nm'de spektrofotometrik olarak izlenmiştir. Anahtar KelimelerBoya, fotokatalitik renk giderimi, ultrasonik renk giderimi, gümüş, titanyum dioksit, Ab-initio çalışma.

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“…Additionally, [ZnL1(phen)2], [ZnL2(phen)2], [NiL1(phen)2] and [NiL2(phen)2] complexes have been studied as computationally by Sayin et. al in 2015 [9]. However, there is no any data about studied complexes in literature.…”

Section: Introductionmentioning

confidence: 99%

Computational Investigations on IR, UV-VIS and NMR Spectra of Copper(II) Phenanthroline Complexes with DFT Method

Sayın¹

2017

Cumhuriyet Science Journal

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Computational investigations were done on two Cu(II) complexes. There is no any data or spectral results of them in literature. In this paper, B3LYP one of the hybrid DFT functions was selected for mentioned complexes. Optimized structures, IR, UV-VIS and NMR spectrum of studied complexes were calculated and were calculated and examined in detail. Additionally, molecular electrostatic potential (MEP) maps, MEP contours and single occupied molecular orbitals (SOMO) were analyzed. Interaction energies between ligands and the metal atom, formation enthalpies and formation Gibbs free energies were investigated. Geometric structure and structural parameters were determined by computational techniques and the structures were supported by spectral analyses. The most reactive regions of mentioned complexes were determined by MEP maps and MEP contours.Özet: İki Cu(II) kompleksleri üzerine hesapsal araştırmalar yapıldı. Literatürde, bu kompleksler hakkında herhangi bir bilgi yada spektral sonuçlar yoktur. Bu çalışmada, hibrit DFT fonksiyonellerinden biri olan B3LYP söz konusu komplekslerin hesaplarında kullanıldı. Söz konusu komplekslerin optimize yapıları hesaplandı ve IR, UV-VIS ve NMR spektrumları hesaplandı ve detaylı bir şekilde incelendi. İlaveten, doğrusal olmayan optik özellikler, moleküler elektrostatik potansiyel (MEP) haritaları, MEP konturları ve tek dolu moleküler orbitalleri analiz edildi. Ligand ve metal atom arasındaki etkileşim enerjileri, oluşum entalpileri ve Gibbs serbest enerjisi araştırıldı. Geometrik yapı ve yapısal parametreler hesapsal tekniklerle belirlendi ve komplekslerin yapıları spektral analizler ile desteklendi. Söz konusu komplekslerin en aktif bölgeleri MEP haritaları ve MEP kontorları ile belirlendi.Anahtar Kelimeler: Cu(II) kompleksleri, DFT çalışması, Spektral çalışma, MEP haritası.

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Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach

Cited by 35 publications

References 47 publications

New azo‐azomethine‐based transition metal complexes: Synthesis, spectroscopy, solid‐state structure, density functional theory calculations and anticancer studies

New azo‐azomethine‐based transition metal complexes: Synthesis, spectroscopy, solid‐state structure, density functional theory calculations and anticancer studies

Experimental and Computational Investigations of Decolourization of Rhodamine B in Aqueous Solution

Computational Investigations on IR, UV-VIS and NMR Spectra of Copper(II) Phenanthroline Complexes with DFT Method

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