10 research outputs found
Theoretical and spectroscopic (FT-IR, NMR and UV-Vis.) characterizations of 3-p-chlorobenzy1-4-(4-carboxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule
Akyildirim, Onur/0000-0003-1090-695X; Gokce, Halil/0000-0003-2258-859XWOS: 000385901800013Fourier transform infrared (FT-IR) spectroscopy in the region 400-4000 cm(-1), proton and carbon-13 NMR chemical shifts and UV-Vis. absorption wavelengths of 3-p-chlorobenzy1-4-(4-carboxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one molecule have been experimentally investigated. For monomeric and dimeric forms of the title molecule, the optimized molecular structure analyses, vibrational wavenumbers, C-13 and H-1 NMR chemical shifts and electronic absorption wavelengths of the title molecule have been performed at DFT/B3LYP method with 6-311G(d,p) basis set. The HOMO and LUMO analyses have been theoretically done by using the mentioned calculation level. The obtained experimental values have been compared with calculated data. The computed vibrational frequencies, NMR chemical shifts and UV-Vis. wavelengths have been found to be in a good agreement with experimental values and spectral results of similar structures in the literature. (C) 2016 Elsevier B.V. All rights reserved
Kadmiyum (II) analizi için triazol türevi modifiye edilmiş camsı karbon
Camsı karbon elektrot (GCE),
3-Methyl-4-(4-hydroxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one (MDT)’
nin fenol oksidasyonu ile 0.1 M destek elektrolit içinde modifiye olmuştur.
Modifiye edilmiş yüzey, birkaç teknik kullanılarak ile karakterize edilmiştir.
Hazırlanan yüzeyin kararlılığı gösterilmiştir. MDT ile modifye edilmiş GCE, su
örneklerinde Cd(II) iyon analizi için kullanılmıştır. Derişim aralığı ve
deteksiyon limiti sırasıyla 1.0×10-9 - 1.0×10-8 M ve 2.0×10-10 M, olarak
bulunmuştur.Kadmiyum son yıllarda sadece insan yaşamını
değil doğa ve yaşam alanını da tehdit etmektedir. Ayrıca, toksik olmasından
dolayı kadmiyum kullanımı genellikle azalmaktadır
The Syntheses, Molecular Structures, Spectroscopic Properties (IR, Micro-Raman, NMR and UV-vis) and DFT Calculations of Antioxidant 3-alkyl-4-[3-methoxy-4-(4-methylbenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one Molecules
Gursoy-Kol, Ozlem/0000-0003-2637-9023; AKYILDIRIM, Onur/0000-0003-1090-695XWOS: 000320371400003The syntheses, antioxidant activities, acidity properties, experimental and theoretical investigations of vibrational spectra (FT-IR and micro-Raman), C-13 and H-1 NMR chemical shifts and electronic properties of 3-alkyl-4-[3-methoxy-4-(4-methylbenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one (Me, Et and n-Pr) molecules have been presented for the first time. The new compounds were analyzed for their potential antioxidant activities in three different methods. The calculations of molecular structures, vibrational frequencies, C-13 and H-1 NMR chemical shifts and electronic absorption wavelengths of the title molecules were computed by using the DFT/B3LYP method with 6- 31G(d) basis set which was used to have the structural and spectroscopic data about the mentioned molecules in the ground state and the results calculated were compared with experimental values. Furthermore, gauge invariant atomic orbital (GIAO) H-1 and C-13 NMR chemical shifts in different solvents (gas phase, DMSO and cholorofom), UV-vis. TD- DFT calculations in ethanol solvent, the highest occupied molecular orbital (HOMO-1, HOMO), lowest unoccupied molecular orbital (LUMO, LUMO+1), molecular electrostatic potential map (MEP), atomic charges and thermodynamic properties of the title compounds have theoretically verified and simulated at the mentioned level. In addition, the calculated infrared intensities and Raman activities of the compounds under study have also been reported.Scientific and Technological Council of TurkeyTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [TBAG 108T984]This study was supported by the Scientific and Technological Council of Turkey (Project Number: TBAG 108T984)
The 1-acetyl-3-methyl-4-[3-methoxy-4-(4-methylbenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one molecule investigated by a joint spectroscopic and quantum chemical calculations
Gursoy-Kol, Ozlem/0000-0003-2637-9023; Akyildirim, Onur/0000-0003-1090-695X; Gokce, Halil/0000-0003-2258-859XWOS: 000330147900038In this study, the synthesis, spectroscopic (FT-IR, micro-Raman and UV-Vis) investigations and antioxidant activity of 1-acetyl-3-methyl-4-[3-methoxy-4-(4-methylbenzoxy)benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one molecule have been verified. The quantum chemical computations (molecular structure, vibrational frequencies, electronic absorption maximum wavelengths in gas phase and ethanol solvent, HOMO-LUMO, molecular electrostatic potential (MEP) and natural bond orbital (NBO) analyses, nonlinear optical (NLO) and thermodynamic properties and atomic charges of the title compound have been performed using the DFT/B3LYP method with 6-31G(d) basis set. The energetic behavior of title molecule in different solvent media was investigated at the B3LYP/6-31G(d) level by using the integral equation formalism polarizable continuum model (IEFPCM). A comparison between the calculated results and experimental data exhibits a very good agreement. (C) 2013 Elsevier B.V. All rights reserved
Synthesis, In Vitro Antimicrobial and Antioxidant Activities of Some New 4,5-Dihydro-1H-1,2,4-Triazol-5-One Derivatives
A series of compounds derived from 4,5-dihydro-1H-1,2,4-triazol-5-one were synthesized and
characterized by spectral data. The 12 new compounds were analyzed for their potential in vitro
antioxidant activities by three different methods. Compound 4f showed the best activity for the iron
binding. In addition, the compounds 4 were titrated potentiometrically with tetrabutylammonium
hydroxide in non-aqueous solvents. The RP-HPLC capacity factors (k0) of the series were also determined
on a C18 column, with methanol/water as the mobile phase. The correlation between log k0 with the
percentage of methanol in the mobile phase was used for the determination of the log kw values for
these compounds. The antimicrobial activities of these compounds were also screened against
bacteria and yeast
Modifiye edilmiş camsı karbon ile yeni bir Cu(II) analiz yöntemi
Bakır
(Cu (II)) çok düşük seviyelerde birçok bitki ve hayvan için gerekli ve gerekli
bir mikro besleyicidir. Bununla birlikte, hücre zarları ile birleşmesi
nedeniyle su bitkileri için yüksek seviyelerde toksiktir. Camsı karbon elektrot
(GCE), 3-fenil-4-[2-(2-naftilsülfoniloksi)-benzilamino]-4,5-dihidro-1H-1,2,4-triazol-5-on
(3-PNO) ile 0,1 M destek elektrot içinde modifiye edildi. Modifiye edilmiş
yüzey dönüşümlü voltametri (CV) ve
X-ışınları fotoelektron spektroskopisi ile karakterize edildi. Karakterizasyon
sonuçlarına göre modifiye elektrot başarılı bir şekilde elde edildi. 3-PNO ile
modifye edilmiş GCE, Cu(II) iyonunun su numunesinin içinde analizi için
kullanıldı. Konsantrasyon aralığı ve deteksiyon limiti sırasıyla 1.0×10-10 -
2.0×10-8 M ve 2.0×10-11 M (S/N = 3), olarak bulundu