Crystal structure, FT-IR, FT-Raman and DFT studies on a novel compound [C10H9N3]4AgNO3

Bilkan, Mustafa Tuğfan; Yurdakul, Şenay; Demi̇rci̇oğlu, Zeynep; Büyükgüngör, Orhan

doi:10.1016/j.jorganchem.2016.01.014

Cited by 19 publications

(5 citation statements)

References 27 publications

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“…The typical functional bonds of the amino functional group were detected on the spectra of Fe 3 O 4 /HBPN in the corresponding position, which indicated that the amino functional group was coated on the surface of Fe 3 O 4 /HBPN successfully. bond connected to the amino group [34,35]. In addition, the characteristic absorption peaks corresponding to the C=O and N-H stretching vibrations were observed at 1641 cm −1 and 1570 cm −1 due to the created amido bond [36].…”

Section: Resultsmentioning

confidence: 97%

“…The absorption peak at 586 cm −1 was attributed to the vibration peak of Fe-O [31][32][33]. For the sample of Fe 3 O 4 /HBPN, the peak at 1468 cm −1 was caused by the bending vibration of the H-N-C bond connected to the amino group [34,35]. In addition, the characteristic absorption peaks corresponding to the C=O and N-H stretching vibrations were observed at 1641 cm −1 and 1570 cm −1 due to the created amido bond [36].…”

Section: Resultsmentioning

confidence: 98%

“…This result also corroborated the results of EDS. bond connected to the amino group [34,35]. In addition, the characteristic absorption peaks corresponding to the C=O and N-H stretching vibrations were observed at 1641 cm −1 and 1570 cm −1 due to the created amido bond [36].…”

Section: Xrdmentioning

confidence: 97%

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Preparation and Application of Amino-Terminated Hyperbranched Magnetic Composites in High-Turbidity Water Treatment

Zhao,

Fan,

Liu

et al. 2023

Molecules

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In order to separate the colloidal in high-turbidity water, a kind of magnetic composite (Fe3O4/HBPN) was prepared via the functional assembly of Fe3O4 and an amino-terminal hyperbranched polymer (HBPN). The physical and chemical characteristics of Fe3O4@HBPN were investigated by different means. The Fourier Transform infrared spectroscopy (FTIR) spectra showed that the characteristic absorption peaks positioned at 1110 cm−1, 1468 cm−1, 1570 cm−1 and 1641 cm−1 were ascribed to C–N, H–N–C, N–H and C=O bonds, respectively. The shape and size of Fe3O4/HBPN showed a different and uneven distribution; the particles clumped together and were coated with an oil-like film. Energy-dispersive spectroscopy (EDS) displayed that the main elements of Fe3O4/HBPN were C, N, O, and Fe. The superparamagnetic properties and good magnetic response were revealed by vibrating sample magnetometer (VSM) analysis. The characteristic diffraction peaks of Fe3O4/HBPN were observed at 2θ = 30.01 (220), 35.70 (311), 43.01 (400), 56.82 (511), and 62.32 (440), which indicated that the intrinsic phase of magnetite remained. The zeta potential measurement indicated that the surface charge of Fe3O4/HBPN was positive in the pH range 4–10. The mass loss of Fe3O4/HBPN in thermogravimetric analysis (TGA) proved thermal decomposition. The –C–NH2 or –C–NH perssad of HBPN were linked and loaded with Fe3O4 particles by the N–O bonds. When the Fe3O4/HBPN dosage was 2.5 mg/L, pH = 4–5, the kaolin concentration of 1.0 g/L and the magnetic field of 3800 G were the preferred reaction conditions. In addition, a removal efficiency of at least 86% was reached for the actual water treatment. Fe3O4/HBPN was recycled after the first application and reused five times. The recycling efficiency and removal efficiency both showed no significant difference five times (p > 0.05), and the values were between 84.8% and 86.9%.

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Section: Resultsmentioning

confidence: 97%

Section: Resultsmentioning

confidence: 98%

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Preparation and Application of Amino-Terminated Hyperbranched Magnetic Composites in High-Turbidity Water Treatment

Zhao,

Fan,

Liu

et al. 2023

Molecules

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“…Theoretical calculations such as DFT has been used to identify various structural, molecular and spectral properties(E)-7-(arylidene)-indanones, 14 2-(3-bromophenyl)-4-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepine, 15 2-(2-hydrazineyl) thiazole derivatives, 16 (3,5-diphenyl-4,5-dihydro-1Hpyrazol-1-yl)(phenyl) methanone, 17 2-(5-methyl-1benzofuran-3-yl) acetic acid, 18 2,4-dibromoaniline, 19 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione, 20 etc. Besides, DFT methodology has been efficiently used for studying electronic and structural properties of graphyne oxide for CO, CO 2 and NH 3 adsorption phenomena, 21 exploration of structural and mechanical properties of pristine and adsorbed puckered arsenene nanostructures , 22 investigation of kinetics and mechanism of oxidation of bromothymol blue, 23 etc.The DFT method with appropriate basis set is found to envisage spectroscopic properties like UV-Visiblein terephthalic acid, 24 7-hydroxy-3(4methoxyphenyl)chromone, 25 bis(thiourea)nickel chloride, 26 NMR study inN,N′-bis(salicylidene)-1,2phenylenediamine, 27 3-fluorophenylboronic acid, 28 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures), 29 5-(3-pyridyl)-4H-1,2,4triazole-3-thiol, 30 veratrole, 31 Raman investigation [32][33][34][35] and IRassignments' study in5-…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Theoretical Calculations of 2-(p-Tolyl)-2,3-Dihydro-1H-Perimidine using Density Functional Theory

Adole¹,

Yelmame

2021

Mat. Sci. Res. India

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In the present study, 2-(p-tolyl)-2,3-dihydro-1H-perimidine (TDHP) is synthesized from 1,8-naphthalenediamine and 4-methylbenzaldehyde by embedding a one-carbon unit between the nitrogen followed by ring closure using green chemistry approach. 1H NMR and 13C NMR spectral techniques were used to validate the structure of the TDHP. The synthesized perimidine TDHP is studied using density functional theory (DFT) to provide valuable insights into structural, chemical, and thermochemical study.The structural and chemical properties of TDHP were computed using the DFT method on the B3LYP/6-311G(d,p) basis package. Bond lengths were predicted from the optimised molecular structure, and the physical and chemical properties of the molecules were inferred as a consequence. The HOMO and LUMO are computed, and quantum chemical parameters are determined using electronic energies. The calculated HOMO-LUMO energy gap is 4.25 eV indicating charge transfer phenomenon within the molecule. The electron density and chemical behaviour of the TDHP was predicted using Mulliken atomic charges and the molecular electrostatic surface potential plot.Amongst all carbon atoms, the C8 carbon as more positive and C27 as more negative carbon atoms. The high global electrophilicity index suggests electrophilic character of the TDHP.The harmonic vibrational frequencies were used to measure total energy, total molar entropy, and molar heat capacity.

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“…In a study in the literature, the [Ag (methyl 4-pyridyl ketone) 2 NO 3 ] complex was synthesized, and N-O stretching vibrations were reported for this structure at 1499, 1063, and 689 cm À1 57. The N-O stretching vibrations of the nitrate group of the [C 10 H 9 N 3 ] 4 AgNO 3 complex synthesized in another study were observed at 1337 and 1196 cm À1 in the experimental IR spectrum 67.…”

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confidence: 96%

An experimental and computational studies, evaluating the in vitro antidiabetic and antioxidant activity, in silico prediction ADMET properties of 5‐chloro‐1H‐benzimidazole and its newly synthesized silver(I) complex

Kucuk,

Celik,

Yurdakul

et al. 2024

Applied Organom Chemis

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In this research, a new Ag(I) complex, namely, [Ag(5‐chloro‐1H‐benzimidazole)2(NO3)], has been synthesized using the benzimidazole‐based ligand 5‐chloro‐1H‐benzimidazole (5ClBZ). Ag(I) complexes were characterized by elemental analysis, UV‐Vis, FT‐IR, and 1H NMR spectroscopy, and DFT analysis was used. The free ligand and its Ag(I) complexes were tried for their biochemical properties, including antioxidant and antidiabetic properties. To study the molecular structures of the title compounds, in silico ADME/Tox research was performed on the newly made complex and free ligand. The empirical guidelines relating to ADME were utilized to conduct molecular docking simulations and in‐depth drug‐likeness profiling. This was carried out to validate the conclusions and identify exact binding interactions. Based on the study's findings, it has been determined that these new compounds have significant potential as powerful therapeutic agents for controlling antioxidant and antidiabetic activities.

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Crystal structure, FT-IR, FT-Raman and DFT studies on a novel compound [C10H9N3]4AgNO3

Cited by 19 publications

References 27 publications

Preparation and Application of Amino-Terminated Hyperbranched Magnetic Composites in High-Turbidity Water Treatment

Preparation and Application of Amino-Terminated Hyperbranched Magnetic Composites in High-Turbidity Water Treatment

Synthesis and Theoretical Calculations of 2-(p-Tolyl)-2,3-Dihydro-1H-Perimidine using Density Functional Theory

An experimental and computational studies, evaluating the in vitro antidiabetic and antioxidant activity, in silico prediction ADMET properties of 5‐chloro‐1H‐benzimidazole and its newly synthesized silver(I) complex

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