A theoretical and experimental study on isonitrosoacetophenone nicotinoyl hydrazone: Crystal structure, spectroscopic properties, NBO, NPA and NLMO analyses and the investigation of interaction with some transition metals

Zülfıkaroğlu, Ayşın; Batı, Hümeyra; Dege, Necmi

doi:10.1016/j.molstruc.2018.02.079

Cited by 57 publications

(12 citation statements)

References 120 publications

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“…These molecular orbitals are called frontier molecular orbitals. The narrower the HOMO-LUMO energy gap of a molecule, the softer and more unstable the molecular structure, but the wider the HOMO-LUMO gap, the harder and more stable the molecular structure and these soft molecules are chemically reactive and unstable [13,14]. Donor electrons at the HOMO level of a molecule can be transferred to the acceptor LUMO level of metal ions when they receive sufficient energy.…”

Section: Electronic Properties Of the Molecular Structure C15h16n2o2mentioning

confidence: 99%

“…The metal-ligand bond strength between the interaction of acceptor and donor has recently been evaluated with the help of quantum chemical parameters, such as the energy lowering ΔE and charge transfer ΔN values [14,17,18]. The strength of the compound C15H16N2O2 as donor against an acceptor halides of Zn(II), Cd(II), Hg(II), Sn(II) and Sn(IV) was investigated using energy lowering (ΔE = ̶ (χA -χB) 2 /4 (ηA + ηB)) and the charge transfer (ΔN = (χA -χB)/2 (ηA + ηB)) parameters [17,18].…”

Section: Metal (Acceptor)-ligand (Donor) Interactionmentioning

confidence: 99%

“…The metal bond strength between the interaction of acceptor (halides of Zn, Cd, Hg, and Sn) and donor (C15H16N2O2) increases as the energy lowering (ΔE) decreases and the charge transfer (ΔN) increases [14,17,18]. Where the acceptor is MX2 (M = Zn, Cd, Hg, Sn; X = Cl, Br, I), the most stable complexes are formed by iodide halogen as the value of ΔE is lowest and the value of ΔN is highest.…”

Section: Table 33mentioning

confidence: 99%

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Analysis of the Molecular Structure of N'-((2-hydroxynaphthalen-1-yl)methylene)isobutyrohydrazide

Ataol

2022

Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Bu çalışmada kapalı formülü C15H16N2O2 olan N'-((2-hidroksinaftalin-1-yl)metilen)izobütirohidrazid bileşiğinin moleküler yapısı Yoğunluk Fonksiyonel Teorisi (YFT) hibrid baz fonksiyonlarından B3LYP ve 6-311+G(d, p) baz seti kullanılarak araştırılmıştır. C15H16N2O2 bileşiğinin moleküler yapısı, ilk olarak gaz, kloroform, etanol ve su ortamlarında optimize edilmiştir. Daha sonra optimize edilen moleküler yapılar kullanılarak moleküler elektrostatik potansiyel (MEP) haritası elde edilmiş, farklı çözücü ortamlarında moleküler orbital enerji seviyeleri ve enerji değerleri araştırılmıştır. Farklı ortamlar için elde edilen moleküler orbital enerji değerlerinden kimyasal reaktivite parametreleri türetilmiştir. Zamana Bağlı Yoğunluk Fonksiyonel Teorisi (ZB-YFT) kullanılarak farklı ortamlar için bileşiğin uyarılmış durumda UV spektraları hesaplatılmış ve moleküler orbitallere atomik orbitallerden yüzde katkılar hesaplatılmıştır. Son olarak, moleküler yapının (ΔN) yük transfer ve (ΔE) enerji düşürme değerleri kullanılarak Sn, Hg, Cd ve Zn gibi bazı ağır metaller ile C15H16N2O2 bileşiği arasındaki etkileşim araştırılmıştır.

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Section: Electronic Properties Of the Molecular Structure C15h16n2o2mentioning

confidence: 99%

Section: Metal (Acceptor)-ligand (Donor) Interactionmentioning

confidence: 99%

Section: Table 33mentioning

confidence: 99%

See 1 more Smart Citation

Analysis of the Molecular Structure of N'-((2-hydroxynaphthalen-1-yl)methylene)isobutyrohydrazide

Ataol

2022

Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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“…[31][32][33][34] The charge population of the dyes were acquired through the natural bond orbital (NBO) calculation. 35 The Gaussian 09 soware package 36 was used for all DFT calculations. Charge population analysis was performed using Multiwfn 3.6(dev) 37 program.…”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical study of D–A′–π–A/D–π–A′–π–A triphenylamine and quinoline derivatives as sensitizers for dye-sensitized solar cells

et al. 2020

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“…Isonitrosoacetophenone is one of the most promising oximes with its wide range of applications [1,2]. Oximes are highly crystalline and are useful for purification and characterization of carbonyl compounds; it is also useful as efficient protecting groups for ketones and aldehydes [3,4].…”

Section: Introductionmentioning

confidence: 99%

Study of the Optical Properties of Isonitrosoacetophenone (C8H7NO2) Using UV-Vis Spectroscopy

Ahmed¹,

Haroun²,

Bakheet³

et al. 2019

JPMT

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In this work, the optical properties (absorption, absorption coefficient, refractive index, band-gap energy, extension coefficient, and reflection) of the five samples of isonitrosoacetophenone (C 8 H 7 NO 2) was studied using Uv-Vis spectroscopy. The C 8 H 7 NO 2 was dissolved in different amounts of (0.5, 1, 1.5, and 2) ml of distilled water. The effect of concentration on the optical properties of C 8 H 7 NO 2 was investigated experimentally and it was shown that the different values of the calculated optical properties are clearly affected by the concentrations of the C 8 H 7 NO 2 compound. In addition, when the isonitrosoacetophenone is mixed with 2.0 ml of water the absorbance rate of the pure isonitrosoacetophenone was shown to be decreased from 2.7×10-4 (a. u.) at 278 nm to 1×10-4 (a. u.) at the same wavelength. Furthermore, the transmission of C 8 H 7 NO 2 was shifted towards the shorter wavelength as the concentration of water is increased, which is starts from ~346 nm for pure isonitrosoacetophenone and decreased to ~ 300 nm when mixed with 2.0 ml of water. The important finding of this work was that the compound C 8 H 7 NO 2 is opaque (non-transmittance) material from the wavelength of 220 to 300 nm which corresponds to the UV portion of the electromagnetic spectrum and this suggests more study in this area.

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A theoretical and experimental study on isonitrosoacetophenone nicotinoyl hydrazone: Crystal structure, spectroscopic properties, NBO, NPA and NLMO analyses and the investigation of interaction with some transition metals

Cited by 57 publications

References 120 publications

Analysis of the Molecular Structure of N'-((2-hydroxynaphthalen-1-yl)methylene)isobutyrohydrazide

Analysis of the Molecular Structure of N'-((2-hydroxynaphthalen-1-yl)methylene)isobutyrohydrazide

Theoretical study of D–A′–π–A/D–π–A′–π–A triphenylamine and quinoline derivatives as sensitizers for dye-sensitized solar cells

Study of the Optical Properties of Isonitrosoacetophenone (C<sub>8</sub>H<sub>7</sub>NO<sub>2</sub>) Using UV-Vis Spectroscopy

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A theoretical and experimental study on isonitrosoacetophenone nicotinoyl hydrazone: Crystal structure, spectroscopic properties, NBO, NPA and NLMO analyses and the investigation of interaction with some transition metals

Cited by 57 publications

References 120 publications

Analysis of the Molecular Structure of N'-((2-hydroxynaphthalen-1-yl)methylene)isobutyrohydrazide

Analysis of the Molecular Structure of N'-((2-hydroxynaphthalen-1-yl)methylene)isobutyrohydrazide

Theoretical study of D–A′–π–A/D–π–A′–π–A triphenylamine and quinoline derivatives as sensitizers for dye-sensitized solar cells

Study of the Optical Properties of Isonitrosoacetophenone (C&lt;sub&gt;8&lt;/sub&gt;H&lt;sub&gt;7&lt;/sub&gt;NO&lt;sub&gt;2&lt;/sub&gt;) Using UV-Vis Spectroscopy

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Study of the Optical Properties of Isonitrosoacetophenone (C<sub>8</sub>H<sub>7</sub>NO<sub>2</sub>) Using UV-Vis Spectroscopy