scholarly journals Room-Temperature Nucleophilic Aromatic Fluorination: Experimental and Theoretical Studies

2006 ◽  
Vol 45 (17) ◽  
pp. 2720-2725 ◽  
Author(s):  
Haoran Sun ◽  
Stephen G. DiMagno
Keyword(s):  
Room Temperature ◽  
Theoretical Studies ◽  
Experimental And Theoretical Studies

scholarly journals Doping effect and oxygen defects boost room temperature ferromagnetism of Co-doped ZnO nanoparticles: experimental and theoretical studies

RSC Advances ◽  
2019 ◽  
Vol 9 (40) ◽  
pp. 23012-23020 ◽  
Author(s):  
Yan Zong ◽  
Yong Sun ◽  
Shiyan Meng ◽  
Yajing Wang ◽  
Hongna Xing ◽  
...  
Keyword(s):  
Zno Nanoparticles ◽  
Decomposition Method ◽  
Room Temperature ◽  
Room Temperature Ferromagnetism ◽  
Theoretical Studies ◽  
Thermal Decomposition Method ◽  
Oxygen Defects ◽  
Doped Zno ◽  
Experimental And Theoretical Studies ◽  
Co Doped

Co-doped ZnO nanoparticles with different dosage concentrations were fabricated by a thermal decomposition method.

Defect-original room-temperature hydrogen sensing of MoO3 nanoribbon: Experimental and theoretical studies

2018 ◽  
Vol 260 ◽  
pp. 21-32 ◽  
Author(s):  
Shulin Yang ◽  
Zhao Wang ◽  
Yongming Hu ◽  
Yaxuan Cai ◽  
Rui Huang ◽  
...  
Keyword(s):  
Room Temperature ◽  
Theoretical Studies ◽  
Hydrogen Sensing ◽  
Experimental And Theoretical Studies

scholarly journals Experimental and Theoretical Studies of the Gas-Phase Reactions of O(1D) with H2O and D2O at Low Temperature

2021 ◽  
Author(s):  
Kevin M. Hickson ◽  
Somnath Bhowmick ◽  
Yury V. Suleimanov ◽  
João Brandão ◽  
Daniela V. Coelho
Keyword(s):  
Low Temperature ◽  
Gas Phase ◽  
Room Temperature ◽  
Theoretical Study ◽  
Theoretical Studies ◽  
Gas Phase Reactions ◽  
Experimental And Theoretical Studies

Here we report the results of an experimental and theoretical study of the gas-phase reactions between O(1D) and H2O and O(1D) and D2O at room temperature and below. On the...

Room temperature ferromagnetism in SnO2 nanoparticles: an experimental and density functional study

2014 ◽  
Vol 2 (43) ◽  
pp. 9294-9302 ◽  
Author(s):  
Pawan Chetri ◽  
Biswajit Choudhury ◽  
Amarjyoti Choudhury
Keyword(s):  
Density Functional ◽  
Room Temperature ◽  
Sno2 Nanoparticles ◽  
Room Temperature Ferromagnetism ◽  
Functional Study ◽  
Theoretical Studies ◽  
Density Functional Study ◽  
Experimental And Theoretical Studies

Experimental and theoretical studies confirm that ferromagnetism in SnO2 appears owing to Sn4+ vacancies.

Reassessment of the electron density in Cu2O using γ-ray diffraction

2014 ◽  
Vol 70 (6) ◽  
pp. 983-988
Author(s):  
Wolfgang Jauch ◽  
Manfred Reehuis
Keyword(s):  
Electron Density ◽  
Room Temperature ◽  
Covalent Bonding ◽  
Order Structure ◽  
Theoretical Studies ◽  
Single Crystal Diffraction ◽  
Structure Factors ◽  
Bonding Hypothesis ◽  
Multipole Refinement ◽  
Experimental And Theoretical Studies

The electron-density distribution in Cu2O has been critically reexamined to test controversial conclusions from earlier experimental and theoretical studies. The electron density is derivedviamultipole refinement of high-quality single-crystal diffraction data, collected at room temperature with 316.5 keV gamma radiation. Four γ-lines in the energy range 200–600 keV have been used to extrapolate extinction-free low-order structure factors. The remaining extinction corrections refine to a crystal mosaicity identical to the observed one. There is no support for anharmonic contributions to the thermal parameters. Important features of the derived electron density are (i) a partially filled d_{z^2} orbital, (ii) an incomplete ionization of Cu and O, and (iii) no interstitial Cu–Cu charge pileup, thereby refuting the covalent bonding hypothesis.

scholarly journals Combined experimental and theoretical studies of regio- and stereoselectivity in reactions of β-isoxazolyl- and β-imidazolyl enamines with nitrile oxides

2016 ◽  
Vol 12 ◽  
pp. 2390-2401 ◽  
Author(s):  
Ilya V Efimov ◽  
Marsel Z Shafikov ◽  
Nikolai A Beliaev ◽  
Natalia N Volkova ◽  
Tetyana V Beryozkina ◽  
...  
Keyword(s):  
Room Temperature ◽  
Cycloaddition Reaction ◽  
Theoretical Studies ◽  
Dispersion Correction ◽  
Dioxane Solution ◽  
Theoretical Methods ◽  
Effective Catalyst ◽  
Nitrile Oxides ◽  
Catalyst Free ◽  
Experimental And Theoretical Studies

Reactions of β-azolyl enamines and nitrile oxides were studied by both experimental and theoretical methods. (E)-β-(4-Nitroimidazol-5-yl), (5-nitroimidazol-4-yl) and isoxazol-5-yl enamines smoothly react regioselectively at room temperature in dioxane solution with aryl, pyridyl, and cyclohexylhydroxamoyl chlorides without a catalyst or a base to form 4-azolylisoxazoles as the only products in good yields. The intermediate 4,5-dihydroisoxazolines were isolated as trans isomers during the reaction of (E)-β-imidazol-4-yl enamines with aryl and cyclohexylhydroxamoyl chlorides. Stepwise and concerted pathways for the reaction of β-azolyl enamines with hydroxamoyl chlorides were considered and studied at the B3LYP/Def2-TZVP level of theory combined with D3BJ dispersion correction. The reactions of benzonitrile oxide with both E- and Z-imidazolyl enamines have been shown to proceed stereoselectively to form trans- and cis-isoxazolines, respectively. The preference of E-isomers over Z-isomers, driven by the higher stability of the former, apparently controls the stereoselectivity of the investigated cycloaddition reaction with benzonitrilе oxide. Based on the reactivity of azolyl enamines towards hydroxamoyl chlorides, a novel, effective catalyst-free method was elaborated to prepare 4-azolyl-5-substituted isoxazoles that are otherwise difficult to obtain.

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