An Experimental and Theoretical Study on Bicyclo-3,4-Dihydropyrimidinone Derivative: Synthesis and DFT Calculation [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2020 We report here an efficient and green method for fused Biginelli condensation reaction of aldehydes, cyclopentanone, and urea catalyzed by nano ZrO2-SO3H under solvent-free conditions.
Noshin Seif +3 more
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Interaction of Crizotinib (as an anti lung cancer drug) on Pure, Boron-Doped, and Carboxylated C60 Fullerene: Based on Density Functional Theory [PDF]
Journal of Water and Environmental Nanotechnology, 2020 Notwithstanding the enormous benefit of crizotinib, as anti lung cancer, severe toxicity as side effects are the main problem for this drug. In this research, the interaction of crizotinib over NH2 agent with C60 fullerene, boron-doped fullerene (C59B ...
Ashrafsadat Ghasemi +2 more
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Normobaric Oxygen May Ameliorate Cerebral Venous Outflow Disturbance-Related Neurological Symptoms
Frontiers in Neurology, 2020 Cerebral venous outflow disturbance (CVOD) has begun to garner the attention of researches owing to a series of clinical symptoms that impose a significant impact on people's quality of life. Herein, we aimed to investigate whether normobaric oxygen (NBO)
Jiayue Ding +23 more
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DFT study and NBO analysis of solvation/substituent effects of 3-phenylbenzo[d]thiazole-2(3H)-imine derivatives [PDF]
Journal of the Serbian Chemical Society, 2020 In this work, to determine natural bond orbital (NBO) analysis, solvation and substituent effects for electron-releasing substituents (CH3, OH) and electron-withdrawing derivatives (Cl, NO2, CF3) in para positions on the molecular structure of the ...
Miar Marzieh +4 more
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Novel 1-(4-chlorophenyl)-3-(2-ethoxyphenyl)triazene ligand: Synthesis, X-ray crystallographic studies, spectroscopic characterization and DFT calculations [PDF]
Chemical Review and Letters, 2019 In the present work, a combined theoretical and experimental investigation on the properties of 1-(4-chlorophenyl)-3-(2-ethoxyphenyl)triazene is reported.
Fatemeh Valinia +2 more
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Chemistry – A European Journal, 2023 AbstractA precise investigation of NbO has been carried out by advanced electron microscopy combined with powder and single crystal X‐ray diffraction (XRD). The structure of pristine NbO has been determined as Pm‐3 m space group (SG) with a = 4.211 Å and the positions of Nb and O at the 3c and 3d Wyckoff positions, respectively, which is consistent ...
Chengmin Li +6 more
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Biological, Electronic, NLO, NBO, TDDFT and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole-3-carboxamide [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2020 Biological Electronic, Optical Properties, and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using a combination of DFT/B3LYP method and 6-311G (d, p) basis set.
Anoop Kumar Pandey +2 more
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مطالعه کوانتومی، ترمودینامیکی،AIMو NBO برهم کنش مولکول نیترامید با AlNNTs خالص و جایگزین شده با B,As,B&As [PDF]
International Journal of New Chemistry, 2019 چکیدهدر این کار با استفاده از نظریه تابع چگالی جذب مولکول نیترامید بر روی سطح نانو لوله آرمچیر (4و4) آلومینیم نیترید خالص و جایگزین شده با B، As و B&As مورد بررسی قرار گرفته است.
Mahdi Rezaei Sameti +1 more
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Orbital: The Electronic Journal of Chemistry, 2021 This paper presents the conformational analysis of three chalcone compounds, 1'-nitro-4-hydroxy-3-metoxychalcoea (o-CHAL), 2'-nitro-4-hydroxy-3-metoxychalcone (m-CHAL) and 3'-nitro-4-hydroxiy3-metoxychalcone (p-CHAL).
Hualace Vinicius Emiliano +3 more
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Crystals, 2020 An organic supramolecular salt hydrate (imidazolium:N-phthalolylglycinate:H2O; IM+-NPG−-HYD) has been examined for its charge-transfer (CT) characteristics. Accordingly, IM+−NPG−−HYD has been characterized thoroughly using various
Mohammad Usman +4 more
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