Konu "DFT" için WoS İndeksli Yayınlar Koleksiyonu listeleme
Toplam kayıt 43, listelenen: 21-40
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Experimental and Theoretical Study on the Electrochemical Behavior of Zofenopril and its Voltammetric Determination
(BENTHAM SCIENCE PUBL LTD, 2012)Electrochemical behavior of zofenopril (ZOF) was studied via experimental electrochemical methods and theoretical calculations performed at B3LYP/6-31+G(d)//AM1 level. Optimum conditions for quantitative determination were ... -
FT-IR, FT-Raman, and DFT computational studies of melaminium nitrate molecular-ionic crystal
(ELSEVIER SCIENCE BV, 2013)The experimental and theoretical vibrational spectra of melaminium nitrate were studied. The Raman and infrared (FT-IR) spectra of the melaminium nitrate and its deuterated analogue were recorded in the solid phase. Molecular ... -
Identification of structural and spectral properties of synthesized 3-(p-isopropylphenyl)-5-(o,m,p-nitrophenyl)-1-phenylformazans: A combined experimental and DFT study
(ELSEVIER SCI LTD, 2015)The fomazan compounds 3-(p-isopropylphenyl)-5-(o,m,p-nitrophenyl)-5-phenylformazans (1-3) have been synthesized and characterized by FTIR, UV Vis and H-1 NMR spectroscopic techniques and elemental analysis. Quantum chemical ... -
Investigation of antimicrobial activities, DNA interaction, structural and spectroscopic properties of 2-chloro-6-(trifluoromethyl)pyridine
(ELSEVIER SCIENCE BV, 2017)2-Chloro-6-(trifluoromethyl)pyridine has been characterized by FT-IR, H-1 and C-13 NMR experiment. FT-IR spectra of the molecule has been recorded in the 4000-400 cm(-1) region. The molecular structural parameters and ... -
Investigation of antioxidant activity and effect on cell viability of pyrrolidine compounds in MCF-7 (breast cancer) and DLD-1 (colon cancer) cell lines
(Al-Farabi Kazakh Natl Univ, 2021)In this study, it is aimed to investigate the effects of pyrrolidine compounds that are thought to be new drug candidates with effect on cell viability on cancer (MCF-7 and DLD-1) and normal (MCF-12A and CCD-18CO) cell ... -
Kinetics of CO2 capture by carbon dioxide binding organic liquids: Experimental and molecular modelling studies
(ELSEVIER SCI LTD, 2016)In the scope of this work, new carbon dioxide binding organic liquids (CO(2)BOLs) were developed and kinetic parameters in terms of pseudo first-order rate constants for homogenous reaction between CO2 and CO(2)BOLs in ... -
Molecular structure and vibrational assignment of 1-[N-(2-pyridyl) aminomethylidene}-2(1H)-Naphtalenone by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2016)The molecular geometry and vibrational frequencies of 1-[N-(2-pyridyl)aminomethylidene)-2(1H)-Naphtalenone lathe ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with ... -
Molecular structure, spectroscopic (FT-IR and UV-Vis) and DFT quantum-chemical studies on 2-[(2,4-Dimethylphenyl)iminomethyl]-6-methylphenol
(TAYLOR & FRANCIS LTD, 2014)Density functional calculations of the structure, vibrational spectra, molecular electrostatic potential and thermodynamic functions have been performed at the B3LYP/6-311 ++ G(d,p) level of theory for the Schiff base ... -
Molecular structure, spectroscopic and DFT computational studies on 4,5-bis(tert-butylsulfanyl)phthalonitrile
(ELSEVIER SCIENCE BV, 2015)The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) H-1 and C-13 NMR chemical shift values of 4,5-bis(tert-butylsulfanyl)phthalonitrile in the ground state were calculated using the ... -
Molecular structure, vibrational spectra and DFT computational studies of melaminium N-acetylglycinate dihydrate
(ELSEVIER SCIENCE BV, 2016)Melaminium N-acetylglycinate dihydrate, an organic material has been synthesized and characterized by X-ray diffraction, FT-IR, and FT-Raman spectroscopies for the protiated and deuteriated crystals. The title complex ... -
New metallophthalocyanines including benzylphenoxy groups and investigation of their organic-field effect transistor (OFET) features
(Elsevier Sci Ltd, 2022)In this study, metal and metal-free novel phthalocyanines containing peripheral and non-peripheral tetra 2-ben-zylphenoxy groups were synthesized. The compounds were characterized by UV-Vis, FT-IR, H-1 NMR, and MALDI-TOF ... -
A novel copper (II) complex containing pyrimidine-4-carboxylic acid: Synthesis, crystal structure, DFT studies, and molecular docking
(Elsevier, 2022)A new Cu(II) complex of pyrimidine-4-carboxylic acid was synthesized and characterized through a combination of single-crystal XRD, Ultraviolet-Visible (UV-Vis), and Fourier Transform Infrared Spectroscopy (FT-IR). The ... -
A one-dimensional silver(I) coordination polymer with saccharin and pyrazine: synthesis, crystal structure, thermal analysis, FTIR spectra, and DFT studies
(SPRINGER/PLENUM PUBLISHERS, 2008)A silver(l) complex of saccharinate (sac) with pyrazine (pyz), [Ag(sac)(pyz)](n), has been synthesized and characterized by elemental analysis, IR, thermal analysis, and single-crystal X-ray diffractometry. The complex ... -
Structural, vibrational and theoretical studies of anilinium trichloroacetate: New hydrogen bonded molecular crystal with nonlinear optical properties
(PERGAMON-ELSEVIER SCIENCE LTD, 2014)In this work, we report a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of the potential nonlinear optical (NLO) material anilinium trichloroacetate. The FT-IR and ... -
Synthesis, Antioxidant Activity and Theoretical Investigation of Isoxazolines Derivatives of Monoterpenoids
(BENTHAM SCIENCE PUBL LTD, 2019)The 3+2 cycloaddition reactions are important to generate five-membered heterocyclic compounds as well as altering biological activity effects based on structure. In the study, we synthesized new isoxazoline derivatives ... -
Synthesis, crystal structure and electronic applications of monocarboxylic acid substituted phthalonitrile derivatives combined with DFT studies
(Elsevier, 2021)Monocarboxylic acid substituted phthalonitrile derivatives (PN1 and PN2) have been synthesized and their molecular geometries and hydrogen bond interactions investigated with single cystal X-ray diffraction analysis. PN1-a ... -
Synthesis, crystal structure, spectral analysis and DFT computational studies on a novel isoindoline derivative
(ELSEVIER SCIENCE BV, 2016)The isoindoline compound, 2-(3-chloro-4-(4-chloroPhenoxy)phenyflisoindoline-1,3-dione, has been synthesized and characterized by FT-IR, UV-Vis and X-ray single-crystal determination. The compound crystallizes in the ... -
Synthesis, Spectroscopic (FT-IR, 1H NMR, and UV-Vis) and Nonlinear Optical Properties of a Novel 3-(p-Cyanophenyl)-5-(o, m, p-Iodophenyl)-1-Phenylformazan: Experimental and DFT Studies
(Taylor & Francis Ltd, 2023)Three new compounds, 3-(p-cyanophenyl)-5-(o,m,p-iodophenyl)-1-phenylformazans (o, m, p-CNIF), were synthesized. The spectral analyses for o, m, p-CNIF were also carried out by FT-IR, UV-Vis, and NMR spectroscopic techniques. ... -
Synthesis, spectroscopic investigation and biological activities of copper(II) complex of 2-(2,4-difluorophenyl)pyridine: A combined theoretical and experimental study
(ELSEVIER SCIENCE BV, 2019)This paper reports the synthesis, crystal structure determination and spectroscopic characterization of a new copper (II) complex, [CuCl2(dfpy)(2)] [dfpy: 2-(2,4-difluorophenyl)pyridine]. The Cu(II) complex crystallizes ... -
Synthesis, structure characterization and antimicrobial evaluation of 4-(substituted phenylazo)-3,5-diacetamido-1H-pyrazoles
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)The present article deals with the synthesis, spectral characterization and antimicrobial activity of phenylazo dyes. All of the synthesized phenylazo dyes were characterized using ATR-FTIR, FT-Raman, H-1 NMR, C-13 NMR, ...