Results 11 to 20 of about 87,527 (252)
Theoretical Study of Reactions with Electrophones Substitutions: by B3lyp-Dft Density Function Calculation [PDF]
Engineering and Technology Journal, 2014 Density functional theory (DFT), using the B3LYP functional was utilized to study the molecular properties (benzene molecule was a reference) of 1,3,5-Trihydroxybenzene (THB) compound in order to determine the relationship between molecular structure and
Rashed Taleb Rasheed +3 more
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Novel donor–π–acceptor dye: synthesis, solvatochromism and DFT calculations [PDF]
شیمی کاربردی روز, 2013 A novel D–π–A system having indole moiety 5 was synthesized in four steps, which exhibit interesting solvatochromism ranging from yellow in CHCl3 to red in DMF, violet in acetone, deep purple in DMSO and green in CH3CN.
Bagher Eftekhari-Sis
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IEEE Photonics Journal, 2020 In this paper, we propose a novel Gaussian wavelet basis expansion-based phase noise suppression scheme for polarization-division-multiplexing (PDM) coherent optical orthogonal frequency division multiplexing (CO-OFDM) superchannel.
Yuanxiang Chen +6 more
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Fluorescent properties and in vitro studies of new dehydroabietic acid-based diarylamines fluorescent probes [PDF]
Frontiers of Agricultural Science and Engineering, 2017 A series of dehydroabietic acid-based diarylamines have been synthesized in order to investigate their fluorescent properties, photostability, cell toxicity and in vitro fluorescence imaging.
Hong GAO,Jie SONG,Shibin SHANG,Zhanqian SONG
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Revista Tecnológica, 2015 Se presenta un estudio espectroscópico computacional del ibuprofeno y sus precursores químicos isobutilbenceno y 4-isobutilacetofenona. En la investigación se utilizó el programa de modelamiento electrónico estructural GAUSSIAN 03.
Lorena Meneses
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Synthesis of a Diamino Substituted Terphenyldivinyl Chromophore
Molecules, 2009 (E,E)-1,4-bis(4'-aminostyryl)-2,5-bis(octyloxy)-benzene (6) and its derivative (E,E)-1,4-bis(4'-acetamidostyryl)-2,5-bis(octyloxy)-benzene (7) were synthesized and characterized after alkylation, bromomethylation, Horner-Emmons reaction and reduction ...
Jun-Ru Wang +3 more
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Quantum mechanical study of electronic properties of zigzag nanotubes (9,0) (SWCNTs)
Iraqi Journal of Physics, 2019 Quantum calculations on the most stable structure were carried out for calculating the electronic properties, energies and the charge density at the Carbon and Hydrogen atoms by Semi-empirical method (PM3) of zigzag carbon nano tube CNT (9,0) (SWCNTs ...
Huda N. AL-Ani
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QUANTUM MECHANICAL CALCULATIONS OF IR SPECTRA; REACTION ENERGIES OF C-O (R-O) THERMAL BOND RUPTURE FOR CEFUROXIME PRODRUGS [PDF]
مجلة جامعة الانبار للعلوم الصرفة, 2013 PM3 calculations were carried out for the estimation vibration frequencies, IR absorption intensities, normal coordinates and some physical properties as heat of formation, dipole moment, and ΔEHOMO-LUMO ---etc.
REHAB MAJED KUBBA +1 more
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Journal of Taibah University for Science, 2022 Obesity is a global public health concern brought on by a combination of excessive dietary intake, inactivity and genetic predisposition. Pyridopyrimidines have received considerable interest in the development of obesity and diabetes.
Ferid Yaccoubi +7 more
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International Journal of Chemical Engineering, 2008 Thermodynamic functions, including enthalpy (Hθ) and entropy (Sθ) for 76 polychlorophenazines (PCPZs) in the gas state at 298.15 K and 101.325 kPa, have been calculated using the B3LYP/6-31G∗ level with Gaussian 03 program, and considered on solvation ...
Hong-Xia Yu +3 more
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