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RISMechanism and regioselectivity of 1,3-dipolar cycloaddition reactions of bicyclic monoterpenes with aryl and heteroaryl nitrile oxides: a DFT study
The reactivity and regioselectivity of 1,3-dipolar cycloaddition reactions of aryl and heteroaryl nitrile oxides (1a–1c) with bicyclic monoterpenes (R)-(+)-a-pinene (2a) and (S)-(–)-b-pinene (2b) have been investigated by using density functional...
The origin of regio- and stereoselectivity in 1,3-dipolar cycloaddition of nitrile oxides with C1-substituted 7- oxabenzonorbornadienes, A DFT study
In this computational study, density functional theory (DFT) calculations were performed in order to achieve a deep understanding of the regio- and stereoselectivity of 1,3-dipolar cycloadditions (1,3-DC) of C1-substituted 7-oxabenzonorbornadienes...
Density functional theory study of the regio- and stereoselectivity of 1,3-dipolar cycloaddition reactions between 2-ethylthio-4- phenyl-1-azetin and some substituted nitrile oxides
The mechanism (regio- and stereoselectivity) of 1,3-dipolar cycloaddition (1,3-DC) of 2-ethylthio-4-phenyl-1-azetin 1 with benzonitrile oxide 2a, 2-aminobenzonitrile oxide 2b and 2-azidobenzonitrile oxide 2c has been investigated by density...
Density functional theory study of the regio and stereoselectivity in 1,3-dipolar cycloddition reactions between N-methyl methylenenitrone and fluorinated dipolarophiles
A DFT study of the reactivity, regio-, and stereoselectivity of 1,3-dipolar cycloaddition of N-methyl-
methylenenitrone 1 with (E and Z)-2,4-diethoxy-5-(perfluoroprop-1-en-1-yl)pyrimidine 2E, 2Z and (E
and Z)-(perfluoroprop-1-en-1-yl...
1,3-Dipolar cycloaddition reactions between ethyl diazoacetate and substituted alkynes: A density functional theory study
A theoretical study on the reactivity and regioselectivity of 1,3-dipolar cycloaddition reactions of ethyl diazoacetate (EDA) with ethynes (CH ≡ CX, X = H, CH3, n‑But, CF3, CO2Et, C6H5, p‑CH3OC6H4 and p‑NO2C6H4) has been carried out by means...