Experimental and theoretical DFT studies of structure, spectroscopic and fluorescence properties of a new imine oxime derivative

Kaya, Yunus; Yılmaz, Veysel T.; Arslan, Taner; Büyükgüngör, Orhan

doi:10.1016/j.molstruc.2012.05.032

Cited by 14 publications

(19 citation statements)

References 59 publications

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“…The most important bonds in the oxime molecules are -C=Nand =N-O-bonds, which are 1.287 and 1.392 Å, respectively. These calculated values are consistent with the reported results [14]. The C-C-C bond angles of naphthalene ring in the NEOPO molecule in range of 118.8-122.0.…”

Section: Resultssupporting

confidence: 92%

“…The 1 H and 13 C NMR chemical shifts of the NEOPO were performed at GIAO model by using same level with TMS as a reference, and both spectra, experimental and calculated are given in Figure 4 .77 ppm. These results are well agreed with the chemical shifts reported for similar molecules [14,16], and these results support the geometry predicted from the conformational analysis results. Table 2.…”

Section: Resultssupporting

confidence: 92%

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1-Naftalen-2-il-etanon-o-propil-oksimin Kuantum Kimyasal Çalışmaları

Kaya

Kucuk

2020

Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi

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In this work, quantum chemical properties of 1-naphthalen-2-yl-ethanone-O-propyl-oxime (NEOPO) molecule which may be biologically active have been presented as a structural, spectroscopic, electronic and molecular docking. All quantum chemical studies were performed by density functional theory (DFT) with the B3LYP / 6-311++G(d,p) method and basis set. The spectroscopic properties, atomic charges, HOMO-LUMO molecular orbitals, chemical reactivity and molecular electrostatic potential (MEP) were investigated as theoretically. The spectroscopic properties have been supported as experimentally. In addition, the Autodock/Vina program was used for molecular docking studies and the binding free energies were calculated as-27.20 and-34.73 kJ/mol for DNA-molecule and protein-molecule interactions, respectively.

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Section: Resultssupporting

confidence: 92%

Section: Resultssupporting

confidence: 92%

1-Naftalen-2-il-etanon-o-propil-oksimin Kuantum Kimyasal Çalışmaları

Kaya

Kucuk

2020

Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi

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“…In conclusion, a novel molecule, 3-Cl-5-AAU, was synthesized and fully characterized using different spectroscopic methods such as FTIR, 1 H NMR, 13 C NMR and elemental analysis.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Structural Calculations and Molecular Docking Studies of a Novel Uracil Derived Organic Molecule

Koz¹

2018

HJBC

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U rasil türevi yeni bir bileşik, (E)-5-((3-klor-2-hidroksibenziliden)amino)pirimidin-2,4 (1H,3H)-dion, sentezlendi ve spektroskopik yöntemler kullanılarak yapı tayini gerçekleştirildi. Molekülün DNA ile olan etkileşimi, bilgisayar destekli yöntemler ile araştırıldı ve oluk bağlayıcı olarak davranabileceği belirlendi. Bileşiğin, molekül orbitalleri ve kimyasal reaktivite parametreleri gibi fizikokimyasal özellikleri incelendi.

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“…This difference between experimental and calculated results is consistent with those reported for similar molecules. 36,37 Similarly, the in-plane and out-of-plane OH bending vibrations are expected at 1350-1100 cm −1 and 900-600 cm −1 , 38 respectively. The in-plane vibrations were found at 1348 and 1072 cm −1 for HL 1 , and 1352 cm −1 for HL 2 , which are in the expected range.…”

Section: 1amentioning

confidence: 94%

Structural, vibrational, NMR, quantum chemical, DNA binding and protein docking studies of two flexible imine oximes

Kaya

2016

J Chem Sci

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Two flexible imine oxime molecules, namely, 3-(pyridin-2-ylmethylimino)-butan-2-one oxime (HL 1) and 3-(pyridin-2-ylmethylimino)-pentan-2-one oxime (HL 2) have been synthesized and characterized by elemental analysis, IR and NMR techniques. The conformational behavior was investigated using the density functional theory (DFT) with the B3LYP method combined with the 6-311++G(d,p) basis set. As a result of the conformational studies, three stable molecules and the most stable conformer were determined for the both imine oximes. The spectroscopic properties such as vibrational and NMR were calculated for the most stable conformer of the HL 1 and HL 2. The calculation results were applied to simulate infrared spectra of the title compounds, which show good agreement with observed spectra. In addition, the stable three molecules of the both imine oximes have been used to carry out DNA binding and protein docking studies with DNA and protein structures (downloaded from Protein Data Bank) using Discovery Studio 3.5 to find the most preferred binding mode of the ligands inside the DNA and protein cavity.

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Experimental and theoretical DFT studies of structure, spectroscopic and fluorescence properties of a new imine oxime derivative

Cited by 14 publications

References 59 publications

1-Naftalen-2-il-etanon-o-propil-oksimin Kuantum Kimyasal Çalışmaları

1-Naftalen-2-il-etanon-o-propil-oksimin Kuantum Kimyasal Çalışmaları

Synthesis, Structural Calculations and Molecular Docking Studies of a Novel Uracil Derived Organic Molecule

Structural, vibrational, NMR, quantum chemical, DNA binding and protein docking studies of two flexible imine oximes

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