Spectroscopic (FT–IR and UV–Vis) and theoretical (HF and DFT) investigation of 2-Ethyl-N-[(5-nitrothiophene-2-yl)methylidene]aniline

Ceylan, Ümit; Tarı, Gonca Özdemir; Gökçe, Halil; Ağar, Erbil

doi:10.1016/j.molstruc.2016.01.019

Cited by 48 publications

(18 citation statements)

References 65 publications

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“…In this study, the theoretically scaled vibrations by HF/6-311++G(d,p) and DFT/B3LYP/6-311++G(d,p) methods at 708, 695, 681, and 568 cm -1 and 696, 686, 676, and 553 cm -1 , respectively, are assigned to ν(SC) stretching vibrations. These band values calculated at the same methods are in good agreement with the corresponding band values; 745 and 732, respectively [34].…”

Section: C=n C-n and C-s Vibrationssupporting

confidence: 79%

“…The energy gap between the HOMO and LUMO orbitals of the title compound is 10.6068 eV and 5.5728 eV for the HF and B3LYP levels, respectively. As expected, the high values of β correspond to the low HOMO-LUMO gap [34]. Urea is one of the prototypical molecules used for studying the NLO properties of the molecular systems.…”

Section: Nonlinear Optic (Nlo) Propertiessupporting

confidence: 62%

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Oksamil molekülünün moleküler yapısının, spektroskopik, elektronik ve NLO özelliklerinin teorik olarak incelenmesi

Eşme

2017

Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Section: C=n C-n and C-s Vibrationssupporting

confidence: 79%

Section: Nonlinear Optic (Nlo) Propertiessupporting

confidence: 62%

Oksamil molekülünün moleküler yapısının, spektroskopik, elektronik ve NLO özelliklerinin teorik olarak incelenmesi

Eşme

2017

Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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“…As seen in Table III, the energy gaps between the HOMO and LUMO orbitals of the title compound are decreased in the order: B3LYP (4.253 eV) > B3PW91 (4.277 eV) > BPV86 (2.758 eV). As expected, the lower is the HOMO-LUMO energy gap the larger is the β value [67]. Urea is one of the standard molecules used in the study of the nonlinear optical (NLO) properties of molecular systems and is thus frequently used as a threshold value for comparative studies [68].…”

Section: Nonlinear Optical (Nlo) Propertiesmentioning

confidence: 64%

Theoretical Investigation on the Molecular Structure, Electronic, Spectroscopic Studies and Nonlinear Optical Properties of 5-bromo-1-(2-cyano-pyridin-4-yl)-1H-indazole-3-carboxylic acid diethylamide: a DFT and TD-DFT Study

Eşme

2019

Acta Phys. Pol. A

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The optimized structural parameters (bond lengths and bond angles), electronic, NLO, and spectroscopic properties (FT-IR, UV 1 H and 13 C NMR) of 5-bromo-1-(2-cyano-pyridin-4-yl)-1H-indazole-3-carboxylic acid diethylamide were investigated by the B3LYP, B3PW91, and BPV86 level of theory with the 6-311++G(d,p) basis set and were compared with the experimental values. The characterization of the covalent bond was carried out with the Wiberg bond indices (WBIs) derived through the natural bond orbital analysis. The complete vibrational frequencies have been made on the basis of the potential energy distribution (PED) obtained by the Vibrational Energy Distribution Analysis 4 (VEDA4) program. Moreover, the electronic properties, such as the energies of the frontier molecular orbitals (HOMO and LUMO), energy gap (∆ELUMO−HOMO), global reactivity descriptors (global hardness, global softness, chemical potential, and electrophilicity index), absorption wavelengths (λ), excitation energies (E) and oscillator strengths (f) were performed by the time-dependent density functional theory (TD-DFT) in the chloroform solvent and gas phase. The major contributions to the electronic transitions for the UV-Vis analysis were obtained using the Gauss-Sum 2.2 program Solvent effects on NMR tensors of the title compound have been investigated at the B3LYP, B3PW91, and BPV86 levels using the chloroform solvent and gas phase The weak interaction (Van der Waals), strong attraction (hydrogen bond) and strong repulsion (steric effect) in the title compound were analyzed via the reduced density gradient (RDG) analysis using Multiwfn software.

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“…The peak at 1679.92 cm -1 is obvious, which is attributed to the C=N vibration of the anthracene ring on the main chain [22]. The peak at 1204.52 cm -1 is the vibrational motion of C-N on the main chain [23]. Figure S1 shows the results of GPC analysis of polymer with THF as the eluent.…”

Section: Results and Discussion Characterization Of Pasmentioning

confidence: 99%

In-situ Polymerization of N-(3-aminobenzyl)-N, N-dimethyl-N-dodecyl Ammonium Bromide on Glassy Carbon Electrode for Estradiol Detection

2018

IJNN

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Estradiol is a common endocrine disrupting chemicals. Therefore, it is necessary to develop simple, sensitive and rapid methods for testosterone bioanalysis. In this work, poly (N-(3-aminobenzyl)-N,N-dimethyl-N-dodecyl ammonium bromide) (PAS), a novel cathodic organic electrochemiluminescence (ECL) emitter, was synthesized by in-situ polymerization of the corresponding monomer on glass carbon electrode. The PAS ECL system was constructed with the PAS modified electrode, and potassium persulfate (KPS) as oxidizing agent and co-reactant. It was applied to the ECL detection of estradiol. According to the results of fluorescence and dynamic light scattering (DLS), mixed micelle of PAS and estradiol was formed. The combination of PAS with estradiol intensified the fluorescence of the ECL system and enlarged the colloidal size. Hydrogen bonds and electrostatic interaction may play a role in the combination. The linearity for estradiol quantification is 6 pM to 1.5 nM with a LOD of 0. 1 pg/mL. The modified electrode can be easily renewed by washing with ethanol and water and the relative error in estradiol measurement does not exceed ± 7% in 7 time recycling. The detection of estradiol in urine sample qualified the ECL system with a recovery of 94.5 to 105% and the calculated coefficient of variation of 3.8%. This indicates that the PAS ECL system has the potential to detect estradiol in urine.

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Spectroscopic (FT–IR and UV–Vis) and theoretical (HF and DFT) investigation of 2-Ethyl-N-[(5-nitrothiophene-2-yl)methylidene]aniline

Cited by 48 publications

References 65 publications

Oksamil molekülünün moleküler yapısının, spektroskopik, elektronik ve NLO özelliklerinin teorik olarak incelenmesi

Oksamil molekülünün moleküler yapısının, spektroskopik, elektronik ve NLO özelliklerinin teorik olarak incelenmesi

Theoretical Investigation on the Molecular Structure, Electronic, Spectroscopic Studies and Nonlinear Optical Properties of 5-bromo-1-(2-cyano-pyridin-4-yl)-1H-indazole-3-carboxylic acid diethylamide: a DFT and TD-DFT Study

In-situ Polymerization of N-(3-aminobenzyl)-N, N-dimethyl-N-dodecyl Ammonium Bromide on Glassy Carbon Electrode for Estradiol Detection

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