The photochemistry and molecular structure of 1-phenyl-4-allyl-tetrazolone (PAT) was studied by FT-IR matrix isolation spectroscopy and DFT(B3LYP)/6-311++G(d,p) calculations. The spectrum of matrix-isolated PAT monomers agrees well with the sum spectrum of three conformers predicted theoretically. UV irradiation (lambda > 235 nm) of matrix-isolated PAT induces three types of photofragmentation:...

The synthesis of simple imidazolium-based ligand precursors containing a 1,3-alkylidene-2,4,6-trimethylbenzene spacer was examined and different synthetic protocols were applied depending on the nature of the alkylidene arm. For a methylene arm, simple dications 5a,b.2CI were obtained directly. The higher homologue counterparts were conveniently prepared by general multistep routes following a ...

Thesis AbstractBackground: Heterocyclic are known to have multiple applications in particular biomedical settings. Aim: The present study reports a convenient protocol for the design and synthesis of new heterocyclic compounds incorporating 1- hydroxy-naphthyl angular chromones bearing allylnaphthyl fragments. Materials Methods: versatile precursor 2-acetyl-4- allyl-1-hydroxy naphthalene was su...

Application of internal electrophiles in catalytic stereospecific allyl-allyl cross-coupling enable the rapid construction of multisubstituted 1,5-dienes, including those with all carbon quaternary centers. Compounds with minimal steric differentiation can be synthesized with high enantiomeric excess.

We have synthesized a series of S-allyl cysteine ester-caffeic acid amide hybrids and evaluated them in order to determine their possible anticancer activity and selectivity in colorectal cancer, which is still one of the leading causes of morbidity and mortality worldwide. All compounds were tested against SW480 human colon adenocarcinoma cells and the non-malignant CHO-K1 cell line. Among the...

The flavor volatile compounds of dried red cashew flowers, cashew leaf-buds, cashew leaves and licorice roots as well as flavored herb teas were analyzed by gas chromatography-mass spectrophotometry (GC-MS). It was found that terpenes, including α-pinene, α-phellandrene and β-phellandrene were the main volatiles in the cashew leaf-buds and leaves. The major volatile compounds of the red cashew ...

An efficient synthesis of the 1-hydroxy-2-(prop-2'-enyl)9-anthrone is described. Selective nitration of anthraquinone, reduction to the corresponding amine, diazotization and treatment by sulfuric acid solution afforded the 1-hydroxy-9,10-anthraquinone in good yield as the key intermediate. Reaction with allyl bromide/K2CO3 and subsequent selective reduction accompanie...

We here report a computational approach on the mechanism of allylicamination reactions using allyl-alcohols and amines as the substrates and phosphoramidite palladium catalyst 1a, which operates in the presence of catalytic amount of 1,3-diethylurea as a co-catalyst. DFT calculations showed a cooperative hydrogen-bonding array between the urea moiety and the hydroxyl group of the allyl alcohol,...

MP2/aug-cc-pVDZ and B3LYP/cc-pVDZ calculations of the reactions of CH3SSR (R = H or CH3) with fluoride, hydroxide or allyl anion in the gas-phase were performed to determine the mechanism for both elimination and substitution reactions. The elimination reactions were shown to follow the E2 mechanism. The substitution reactions with hydroxide and fluoride proceed by the addition-elimination mech...