Güncel Gönderiler: Fen Fakültesi
Toplam kayıt 2379, listelenen: 2221-2240
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Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine
(Sage Publications Inc, 2018)The interaction mechanisms of undoped, silicon- and boron-doped C20 fullerenes and 1-acetylpiperazine (1-ap) were investigated. Stability, electronic properties, influence of water on the solubility and stability, molecular ... -
MC19 (M = B, Si, Al and Ga) fullerenes: Adsorption mechanisms of 1,4-diformylpiperazine
(Sage Publications Inc, 2018)Fullerenes and piperazines have been investigated, particularly, in the field of nanoscience and medicinal chemistry. In the present research, besides discussing structural and electronic properties, the most probable ... -
Vibrational spectroscopic investigation of 1-pyrrolidino-1-cyclohexene: A comparative density functional study
(Pergamon-Elsevier Science LTD, 2013)Infrared and Raman spectra of 1-pyrrolidino-1-cyclohexene (1 pych) have experimentally been reported in the region of 4000-100 cm(-1). The conformational analysis, optimized geometric parameters, normal mode frequencies ... -
Interaction mechanisms and structural properties of B-, Si-doped C60 fullerenes with 1-formylpiperazine
(Walter De Gruyter GMBH, 2016)Piperazines and fullerene nanocages are versatile compounds. These are discussed in a wide range of academic work, especially in the field of medicine, and considered for various applications by the pharmaceutical industry. ... -
NMR, FT-IR, Raman and UV-Vis spectroscopic investigation and DFT study of 6-Bromo-3-Pyridinyl Boronic Acid
(Elsevier Science BV, 2015)Possible stable conformers and geometrical molecular structures of 6-Bromo-3-Pyridinyl Boronic acid (6B3PBA; C5H5BBrNO2) were studied experimentally and theoretically using FT-IR and Raman spectroscopic methods. FT-IR and ... -
Synthesis, molecular structure, FT-IR, FT-Raman and XRD spectroscopic investigations of (E)-1-(5-((4-bromophenyl)diazenyl)-2-hydroxyphenyl)ethanone: A comparative DFT study
(Elsevier, 2015)The (E)-2-acethyl-4-(4-bromophenyldiazenyl) phenol compound was synthesized and analysed by elemental analysis, single-crystal X-ray diffraction (XRD), FT-IR and FT-Raman spectroscopies. Furthermore, vibrational spectra ... -
Carbonyl stretching vibrations of 5-halogen-2-thiophenecarboxaldehydes: KBM, AN, SWAIN and LSER parameters
(Pamukkale University, 2016)Halogen and solvent influence on the conformational stability and carbonyl stretching vibration of 5-Halogeno-2-thiophene-carboxaldehydes (C5H3XOS; X=F, Cl or Br) were investigated by the density functional theory using ... -
Investigation of tautomeric behavior of 3-amino-4-[4-(dimethylamino)phenyl]-4,5-dihydro-1,2,5-thiadiazole 1,1-dioxide using Fourier Transform infrared and nuclear magnetic resonance spectroscopic methods: A density functional theory supported study
(Elsevier Science BV, 2016)Sulfonamide derivatives have been widely incorporated in different types of studies, particularly in bioorganics and medicinal chemistry. Molecular conformation or tautomeric forms of molecules are directly related to their ... -
Adsorption Mechanisms of 6-Chloro-3-Hydroxy-2-Pyrazinecarboxamide on Pristine, Si- and Al-Doped C-60 Fullerenes: A DFT Study
(Springer/Plenum Publishers, 2017)Fullerenes have been of research interest and they have been particularly studied for their possible applications as drug delivery vehicles. In the present research, the optimized molecular geometries, electronic properties ... -
Ft-Ir, Raman and Dft Studies on the Vibrational Spectra of 2,2-Bis(Aminoethoxy)Propane
(Chem Soc Ethiopia, 2016)Various structural forms and molecular structures of 2,2-bis(aminoethoxy) propane (baep) were examined both experimentally and theoretically including FT-IR and Raman spectroscopic methods. Among the possible structural ... -
Computational study on favipiravir adsorption onto undoped-and silicon-decorated C60 fullerenes
(World Scientific Publ Co Pte LTD, 2017)Adsorption and interaction mechanisms of fullerene-based complex systems for possible drug delivery vehicles have been at the center of increasing attention. In the scope of this work, the interaction mechanism between an ... -
Conformational and electronic properties of hydroquinone adsorption on C60 fullerenes: Doping atom, solvent and basis set effects
(Elsevier Science BV, 2018)Hydroquinone (HQ) is widely used as a reducing agent with well-known antioxidant properties. The interaction with pristine and doped fullerenes seems to have a promising research field particularly for the drug delivery ... -
The synthesis, molecular structure, FT-IR and XRD spectroscopic investigation of 4-[(2-{[(2-furylmethyl)imino]methyl}-4-methoxyphenoxy)methyl]benzonitrile: A comparative DFT study
(Elsevier Science BV, 2011)4-[(2-{[(2-Furylmethyl)imino]methyl}-4-methoxyphenoxy)methyl]benzonitrile, a novel Schiff base compound, was prepared for the first time and its structural and vibrational properties were studied both experimentally and ... -
Interaction mechanisms and structural properties of MC19 (M = Si and Al) fullerenes with chlorophenylpiperazine isomers
(Elsevier Science BV, 2017)A great deal of attention has been paid recently to the fullerene based complex systems for their possible applications as drug delivery vehicles and sensor applications. In the framework of this research, Si and Al-doped ... -
Experimental and DFT studies on the vibrational spectra of 1H-indene-2-boronic acid
(Elsevier Science BV, 2014)Stable conformers and geometrical molecular structures of 1H-indene-2-boronic acid (I-2B(OH)(2)) were studied experimentally and theoretically using FT-IR and FT-Raman spectroscopic methods. FT-IR and FT-Raman spectra were ... -
Theoretical Molecular Structure, Vibrational Frequencies and Nmr Investigations of 2-[(1E)-2-Aza-2-(5-Methyl(2-Pyridyl)Ethenyl)]-4-Bromobenzen-1-Ol
(Chem Soc Ethiopia, 2012)The normal mode frequencies and corresponding vibrational assignments, H-1 and C-13 NMR chemical shifts and structural parameters (bond lengths, bond and dihedral angles) of 2-[(1E)-2-aza-2-(5-methyl(2-pyridyl)ethenyl)]- ... -
Interaction between doped C-60 fullerenes and piperazine-2,3,5,6-tetraone: DFT simulation
(Walter De Gruyter GMBH, 2018)Piperazine and tetraone-related compounds are widely used in the drug industry. Heteroatom-doped fullerenes are studied as new types of sensor devices, and medical applications are studied as drug delivery vehicles. In ... -
Structure analysis and spectroscopic characterization of 2-Fluoro-3-Methylpyridine-5-Boronic Acid with experimental (FT-IR, Raman, NMR and XRD) techniques and quantum chemical calculations
(Elsevier Science BV, 2016)Possible stable conformers, geometrical molecular structures, vibrational properties as well as band assignments, nuclear magnetic shielding tensors of 2-Fluoro-3-Methylpyridine-5-Boronic Acid (2F3MP5BA) were studied ... -
Structural characterization, solvent effects on nuclear magnetic shielding tensors, experimental and theoretical DFT studies on the vibrational and NMR spectra of 3-(acrylamido)phenylboronic acid
(Elsevier Science BV, 2015)Structural elucidation of 3-(acrylamido)phenylboronic acid (C9H10BNO3) was carried out with H-1, C-3 and HETCOR NMR techniques. Solvent effects on nuclear magnetic shielding tensors were examined with deuterated dimethyl ... -
Theoretical and experimental vibrational spectroscopic study of 3-piperidino-propylamine
(Elsevier Science BV, 2009)FT-IR and Raman spectra and the vibrational spectral assignments of 3-piperidino-propylamine (3-pipa) have been reported in the region of 4000-400 cm(-1) for the first time. The molecular geometry (bond lengths, bond angles ...