The synthesis, characterization and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide

Dege, Necmi; Şenyüz, Nuray; Batı, Hümeyra; Günay, Nergin; Avcı, Davut; Tamer, Ömer; Atalay, Yusuf

doi:10.1016/j.saa.2013.10.030

Cited by 63 publications

(11 citation statements)

References 35 publications

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“…The C−C bond lengths in the phenyl rings are observed in the range of 1.368(4) −1.389(3) Å. The bond lengths are consistent with previously phenyl ring-containing studies [25].…”

Section: Theoretical Calculations Processsupporting

confidence: 90%

The Investigation of Spectroscopic and Theoretical Methods of Bisisoxaoline Derivative of Norbornadien

Eryılmaz¹,

Mesci²,

Gül³

et al. 2016

ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY a - Applied Sciences and Engineering

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In this study, the synthesis of bisisoxaoline derivative of norbornadien from heterocyclic compounds was performed via 1,3-dipolar cycloaddition reaction, the structural properties of derivative characterized by spectroscopic analysis such as FT-IR, 1 H-NMR, 13 C-NMR, UV-Vis and the single-crystal X-ray diffraction technique. The 3,4,4a,7a,8,diisoxazole compound was optimized using Density Functional Theory (DFT/B3LYP) method with 6-311G(d,p) basis set in the ground state and the geometric parameters compared with single-crystal X-ray diffraction technique. The compound crystallizes in the monoclinic space group C2/c with a = 20.634(4) Å, b = 11.179(2) Å, c = 11.0690(17) Å and Z = 4 unit cell parameters. Also, the spectral results were examined with calculated vibrational frequencies, 1 H-NMR, 13 C-NMR chemical shift values and absorption wavelengths, theoretically. The energetic behaviour of the compound in different solvent media was examined with TD-DFT/B3LYP method and 6-311G(d,p) basis set using the Conductor Polarizable Continuum Model (CPCM). The frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) and electronic structure parameters (dipole moment, electronegativity, chemical hardness-softness, ionization potential, electron affinity, etc.) were examined to get information about the chemical stability of the structure.

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“…The C−C bond lengths in the phenyl rings are observed in the range of 1.368(4) −1.389(3) Å. The bond lengths are consistent with previously phenyl ring-containing studies [25].…”

Section: Theoretical Calculations Processsupporting

confidence: 90%

The Investigation of Spectroscopic and Theoretical Methods of Bisisoxaoline Derivative of Norbornadien

Eryılmaz¹,

Mesci²,

Gül³

et al. 2016

ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY a - Applied Sciences and Engineering

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“…The delocalization effects because of the LP-LP* interactions in title compound play an extremely significant role on the coordination environments of the Ca +2 ion. The hyperconjugative σ→σ* interactions represent the weak departures from a strictly localized natural Lewis structure that compose the primary "noncovalent" effects [57]. As seen from the Table 4, the strongest stabilization energy calculated as 72.77 kcal/mol between LP(1) O7 and LP*(1) Ca5 and LP(1) O8 and LP*(1) Ca5.…”

Section: Nbo Analysismentioning

confidence: 99%

STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND

Kiraz¹,

Kaya²

2017

NWSA

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The use of biomaterials is increasing today and some of the most challenging materials are Calcium compounds. This computational study on calcium compound provides a framework for new materials design and selection for biomaterials used in many areas. The reason of that Ca(PO -4 ) 2 compound studied for this work. All the calculations are carried out on the Gaussian 09.C1 program using Density Functional Theory with the B3LYP hybrid functional method, GEN basis set (we used for phosphorus and oxygen 6-31++G(d, p), for calcium cc-pVDZ). The low HOMO-LUMO gap (1.64eV for DFT at B3LYP/GEN basis level, 0.93eV for TD-DFT at B3LYP/GEN basis level) for the molecule explains the chemical reactivity.Keywords

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“…The hyperconjugative s → s* interactions play a substantial role. These interactions express the weak separation from a properly localized natural Lewis structure that forms the primary "noncovalent" effect [33]. NBO analysis was performed on the molecule at the B3LYP/631G (d, p) level in order to clarify the intramolecular rehybridization and delocalization of electron density within the molecule [34].…”

Section: Theoretical Calculationsmentioning

confidence: 99%

“…Also, the calculated selfconsistent field (SCF) energies of compound 6, MgPz and ZnPz are calculated to be 1867.355, 7669.8215 and 9248.8154 a.u., respectively. Associated with partial charge and electronegativity plots, the electrostatic potential map demonstrates the distribution of charge of compounds in terms of the difference between positive and negative charge [33]. The shape and electrostatic potential values are shown by the electrostatic potential map of the surface presented in molecular size.…”

Section: Electronic Properties and Nbo Analysismentioning

confidence: 99%

Synthesis, characterization and computational investigation of novel metalloporphyrazines containing 15-membered O2S2-donor macrocyclic moieties

Bayğu

Yıldız

Kara

et al. 2018

J. Porphyrins Phthalocyanines

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New metalloporphyrazines (MgPz, ZnPz) containing peripheral tetrasubstitutions derived from 7,8dihydro6H,14H,19Hdibenzo[bj] [1,12,5,8]dioxadithiacyclopentadecine16,17dicarbonitrile (6) have been synthesized by a multistep reaction sequence and characterized. Compound 6 has been prepared by the reaction of 1,3di(2bromomethyl phenoxy) propane (3) or 1,3di(2iodomethylphenoxy) propane (4) which were prepared via bromination or iodination of {2[3(2hydroxymethylphenoxy) propoxy]phenyl} methanol (2) and cis1,2dicyano1,2ethylenedithiolate (5). The novel magnesium porphyrazine was prepared by the cyclotetramerization reaction of 6 with magnesium butoxide. The onestep synthesis of porphyrazinato zinc complex has been achieved without a reaction sequence by using dicyano compound (6) and zinc butoxide. The prediction of the geometry optimization, normal mode frequencies, 1 H, 13 C NMR, UV absorption spectra, chemical shifts, electronic properties and NBO analysis of the compound were examined by using B3LYP method with a 631G(d, p) basis set. These novel compounds were characterized by a combination of elemental analysis, 1 H, 13 C NMR, FTIR, UVvis and MS spectral data. An Xray crystal structure of dicarbodinitrile compound (6) was also investigated.

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The synthesis, characterization and theoretical study on nicotinic acid [1-(2,3-dihydroxyphenyl)methylidene]hydrazide

Cited by 63 publications

References 35 publications

The Investigation of Spectroscopic and Theoretical Methods of Bisisoxaoline Derivative of Norbornadien

The Investigation of Spectroscopic and Theoretical Methods of Bisisoxaoline Derivative of Norbornadien

STRUCTURAL AND ELECTRICAL PROPERTIES OF THE Ca(PO-4)2 COMPOUND

Synthesis, characterization and computational investigation of novel metalloporphyrazines containing 15-membered O2S2-donor macrocyclic moieties

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