نتایج جستجو برای: electronic rearrangement
تعداد نتایج: 252431 فیلتر نتایج به سال:
در این پژوهش چهار مولکول به کار رفته در سلول های خورشیدی پلیمری انتخاب شدند و به منظور به دست آوردن دانش از بازآرایی الکترونی در پاسخ چگالی الکترونی به اعمال میدان الکتریکی در سلول های خورشیدی پلیمری، میدان الکتریکی خارجی به آن ها اعمال شد. ابتدا به صورت تئوری و به کمک نظریه ی تابعیت چگالی و با روش b3lyp و با مجموعه ی پایه ی **g311++-6 بهینه شدند و سپس اعمال میدان در سه جهت فضایی و با مقادیر مخ...
Allyl phenyl ether has an absorption band in the ultraviolet region (l o 400 nm); therefore, irradiation with few-optical-cycle ultraviolet pulses (l = 360–440 nm) causes a transition to the ultraviolet band, which leads to an electronic state and a photo-Claisen rearrangement (radical reaction) in the electronic excited state. However, the reaction scheme of allyl phenyl ether under irradiatio...
Allyl phenyl ether has an absorption band in the ultraviolet region (λ < 400 nm); therefore, irradiation with few-optical-cycle ultraviolet pulses (λ = 360-440 nm) causes a transition to the ultraviolet band, which leads to an electronic state and a photo-Claisen rearrangement (radical reaction) in the electronic excited state. However, the reaction scheme of allyl phenyl ether under irradiatio...
in order to find the susceptibility of the claisen rearrangement and next proton shift reaction of ally) aryl etherto the substiment effects in pan position, the kinetic and the:rmodynamie parameters are calculated at the33 ltp level using 6-3110. b asis set. the calculated activation energies for the rearrangements and protonshift reactions are around 3133 kcaumol and 52.16 kcal/mol, nap.. liv...
thermal rearrangement of 7,7-dichloro-[a,c]-dibenzo-[4,1,0]-bicycloheptane (1) to 5,6-dichloro-5hdibenzo-[a,c]-cycloheptene (2) was studied in the solid phase and in solvents with different polarities. thefirst-order constants at various temperatures for the rearrangement process were evaluated from theabsorption time data. the activation parameters for this rearrangement were obtained from the...
A comprehensive mechanistic investigation was conducted on the coupling reaction of aryl sulfoxides with phenols by using trifluoroacetic anhydride to yield biaryls. NMR experiments revealed that our previously proposed mechanism, which consists a cascade an interrupted Pummerer and rate-determining [3,3] sigmatropic rearrangement, is reasonable. The electronic effects substrates were also eval...
The installation of structural complex oligosilanes from linear starting materials by Lewis acid induced skeletal rearrangement reactions was studied under stable ion conditions. The produced cations were fully characterized by multinuclear NMR spectroscopy at low temperature, and the reaction course was studied by substitution experiments. The results of density functional theory calculations ...
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