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RISSynthesis of a functionalized tetrahydro-1,4-thiazepine in water as the solvent and theoretical investigation of its tautomeric structures
Synthesis of a functionalized tetrahydro-1,4-thiazepine in water as the solvent and theoretical investigation of its tautomeric structures
Investigation into the regioisomeric composition of somefused pyrimidines: 1H NMR and theoretical studies
Investigation into the regioisomeric composition of somefused pyrimidines: 1H NMR and theoretical studies
A mechanistic insight into the effect of piperidine as an organocatalyst on the [3 + 2] cycloaddition reaction of benzalacetone with phenyl azide from a computational study
Several transition structures (TSs) for catalyst-free [3 + 2] cycloaddition and two plausible mechanistic
pathways for the organocatalyzed [3 + 2] cycloaddition (32CA) between benzalacetone and phenyl azide
were ...
Metal-Free Debromination of 5-Bromopyrimidine Derivatives Using DMF/Trialkylamine as the Hydrogen Source
Attempted heterocyclization of 5-bromo-2,4-diamino-6-substituted pyrimidines in a mixture of DMF and trialkylamines (Et3N or N,N-diisopropylethylamine) under mild conditions, led to the formation of new dehalogenated ...
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 ...
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 ...
Synthesis of dihydrobenzo[b]pyrimido[4,5-e][1,4]thiazepines; derivatives of a novel ring system
Several derivatives of the novel dihydrobenzo[b]pyrimido[4,5-e][1,4]thiazepine ring system have been synthesised through the initial
heterocyclisation of 2,4-dichloro-5-(chloromethyl)-6-methylpyrimidine with ...
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 ...
Regioselective synthesis of new 5H,10H-dipyrimido[2,1-b:4′,5′-d][1,3]thiazine: a combined experimental and computational study
Several derivatives of the novel tricyclic system ‘dipyrimido[2,1-
b:4,5-d][1,3]thiazine’ were synthesized via inter- and intramolecular heterocyclization of 2,4-dichloro-5--chloromethyl--6-methylpyrimidine and ...
Elucidation of chemo- and regioselectivity in the alkylation of 6-methyl uracil using GIAO/ 13C NMR
chemoselectivity, GIAO, DFT