Experimental and theoretical characterization of the 2-(4-bromobenzyl)-5-ethylsulphonyl-1,3-benzoxazole

Zeyrek, Celal Tuğrul; Ünver, Hüseyin; Arpacı, Özlem Temiz; Polat, Kamran; Ískeleli, Nazan Ocak; Yıldız, Mustafa

doi:10.1016/j.molstruc.2014.10.001

Cited by 32 publications

(14 citation statements)

References 61 publications

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“…S3), whereas the TD-DFT results in gas phase predict these bands around 227.59 and 331.21 nm. Experimentally, the long-wavelength maximum shifts towards high energy when the solvent polarity is increased, in agreement with previous reports[40,41,53]. In addition, the UV absorption band at 310.92 nm of the compound results from an electronic transition from HOMO to LUMO+1 localized mainly on the aromatic ring π-π* transition of the C=C from experimental results.…”

supporting

confidence: 91%

Synthesis, spectral and quantum chemical studies and use of ( E )-3-[(3,5-bis(trifluoromethyl)phenylimino)methyl]benzene-1,2-diol and its Ni(II) and Cu(II) complexes as an anion sensor, DNA binding, DNA cleavage, anti-microbial, anti-mutagenic and anti-cancer agent

Ünver

Boyacıoğlu

Zeyrek

et al. 2016

Journal of Molecular Structure

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supporting

confidence: 91%

Synthesis, spectral and quantum chemical studies and use of ( E )-3-[(3,5-bis(trifluoromethyl)phenylimino)methyl]benzene-1,2-diol and its Ni(II) and Cu(II) complexes as an anion sensor, DNA binding, DNA cleavage, anti-microbial, anti-mutagenic and anti-cancer agent

Ünver

Boyacıoğlu

Zeyrek

et al. 2016

Journal of Molecular Structure

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“…Lowest unoccupied molecular orbital (LUMO), on the other hand, represents the lowest empty orbital in a molecule; E LUMO therefore determines the ability of the molecule to accept electrons . The stability of the molecule increases as ΔE L‐H increases …”

Section: Resultsmentioning

confidence: 99%

Theoretical investigation into coordination and selectivity of uranyl‐unilateral benzotriazole salophens (X = O/S) for R/S‐triadimefons

Sun

Dai

Kong

et al. 2020

Applied Organom Chemis

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The design of new uranyl‐ligands (uranyl‐Ls) is of great significance for the separation and utilization of uranium. In this paper, the triazole group was introduced into uranyl‐salophen (uranyl‐S) to form new asymmetric uranyl‐unilateral benzotriazole salophen (uranyl‐UBS); we further replaced two oxygen atoms of uranyl‐UBS with two sulfur atoms to generate uranyl‐unilateral benzotriazole thio‐salophen (uranyl‐UBTS) as a new receptor. Then, we comprehensively explored coordination models of uranyl‐UBS and uranyl‐UBTS with R/S‐triadimefons (R/S‐TDFs) enantiomers as the guests using density functional theory calculations at the B3LYP//RECP/6‐311G** level; we then investigated enantioselectivity recognition of the new receptors to the guests R/S‐TDFs. The results indicated that the uranium atoms of the receptors uranyl‐S, uranyl‐UBS and uranyl‐UBTS could coordinate with the carbonyl oxygens in guests R/S‐TDFs to form complexes of guest‐receptors R/S‐TDFs‐uranyl‐Ls that exhibited two stable V‐shaped structures with quite different properties. It was found that the coordination ability to the guests R/S‐TDFs is uranyl‐UBTS > uranyl‐UBS > uranyl‐S, while the enantioselectivity for the guests is uranyl‐UBTS > uranyl‐S > uranyl‐UBS and, when the receptor is the same, R‐TDF has stronger coordination ability than S‐TDF. These results provide information and theoretical supports for the experiments of asymmetric uranyl‐UBS with R/S‐TDFs, and produce a reference for further exploring the coordination characteristics of asymmetric uranyl‐salophen with the triazole derivatives.

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“…The HOMO (Highest occupied Molecular Orbital) presents the electron donating ability and the higher energy value E HOMO corresponds to the greater electron donating [69]. The LUMO (Lowest unoccupied Molecular Orbital) presents the ability of a molecule for receiving electrons and the lower energy value E LUMO corresponds to the smaller resistance to accept electrons [70]. LUMO-HOMO energy gap (∆E) is an important parameter that helps to understand the biological activity of molecules [71].…”

Section: Frontier Molecular Orbitalsmentioning

confidence: 99%

Impact of the functionalized tetrazole ring on the electrochemical behavior and biological activities of novel nickel (II) complexes with a series of tetrazole derivatives

Allab

Chikhi

Zaater

et al. 2020

Inorganica Chimica Acta

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Six new nickel (II) complexes with a series of tetrazole derivatives functionalized by different substituents {5-(2-(1-Benzyltetrazol-5-yl) phenyl)-2-ethyl-4-methylthiazole (L 1), 1-Benzyl-5-(2-(1methylpyrrol-2-yl)phenyl) tetrazole (L 2), 5-(2-(1-Pivalyltetrazol-5-yl)phenyl)-2-ethyl-4methylthiazole (L 3), 5-(2-(1-Methylpyrrol-2-yl) phenyl)-1-pivalyltetrazole (L 4), 2-Ethyl-4-methyl-5-(2-(1 methyltetrazol-5-yl) phenyl) thiazole (L 5) and 1-Methyl-5-(2-(1-methylpyrrol-2-yl)phenyl) tetrazole (L 6)} have been synthesized and characterized by analytical and spectral methods. The data clearly indicated that the nickel (II) complexes are coordinated to the monodentate tetrazole derivatives via nitrogen (N3) atom of the tetrazole ring. The octahedral geometry is observed for all the complexes. The thermogravimetric analysis revealed the presence of coordinated and hydrated water molecules in the coordination sphere. The DFT calculations performed on both the ligands and the complexes allowed to optimize the structures, the stability and to explain the electrochemical behavior and the biological activities of the nickel (II) complexes. The study of the substituents effects on the redox properties of the ligands and their nickel (II) complexes were discussed via cyclic voltammograms. Electron donating substituents shift the reduction potentials toward negative values, while anodic shift of the oxidation potentials is manifested by the substituents having an electron withdrawing effect. The in vitro antimicrobial activities of the ligands and their corresponding nickel (II) complexes have been evaluated against four bacterial and two fungal strains.

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Experimental and theoretical characterization of the 2-(4-bromobenzyl)-5-ethylsulphonyl-1,3-benzoxazole

Cited by 32 publications

References 61 publications

Synthesis, spectral and quantum chemical studies and use of ( E )-3-[(3,5-bis(trifluoromethyl)phenylimino)methyl]benzene-1,2-diol and its Ni(II) and Cu(II) complexes as an anion sensor, DNA binding, DNA cleavage, anti-microbial, anti-mutagenic and anti-cancer agent

Synthesis, spectral and quantum chemical studies and use of ( E )-3-[(3,5-bis(trifluoromethyl)phenylimino)methyl]benzene-1,2-diol and its Ni(II) and Cu(II) complexes as an anion sensor, DNA binding, DNA cleavage, anti-microbial, anti-mutagenic and anti-cancer agent

Theoretical investigation into coordination and selectivity of uranyl‐unilateral benzotriazole salophens (X = O/S) for R/S‐triadimefons

Impact of the functionalized tetrazole ring on the electrochemical behavior and biological activities of novel nickel (II) complexes with a series of tetrazole derivatives

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