According to our calculations, 2 stable conformers were obtained. They were

the same and the difference between them is the location of butyl group above or below the surface of

the molecule. The N…O distance ...

Structure and intramolecular hydrogen bond (IHB) of 1,2-dithenoylcyclopentadiene (DTCP) have been investigated with quantum mechanical calculations using density functional theory at B3LYP level using some Pople-style basis ...

All the theoretical enol and keto conformations of 4,4,4-trifluoro-1-(2-furyl)-1,3-butanedione, known as furoyltrifluoroacetone (FTFA), have been investigated at the ab initio level using the 6-31G** basis set. The correlation ...

The conformational stabilities of different tautomers of 2-thenoyltrifluoroacetone (4,4,4-trifluoro-1-(2-

thienyl)butane-1,3-dione, TTFA) in several solutions have been investigated at the B3LYP level using ...

-Ketoamines are a class of chemical compounds which form an intramolecular hydrogen bonded system assisted by resonance [1]. These compounds are capable of forming complexes with metal ions [2]. To identify the structure ...

A complete conformational analysis of the keto and enol forms of benzyl acetoacetate (BAA), a b-dicarbonyl compound, was carried out by ab initio calculations, at the density functional theory (DFT) level.By inspection of all possible conformers...

Molecular structure and vibrational spectra of 1,1,1,3,3,3-hexafluoroacetone (HFA) have been investigated by means of ab initio and density functional theory (DFT) calculations. The harmonic and anharmonic vibrational ...

A complete conformational analysis of the keto and chelated enol forms of dimethyl oxaloacetate (DMOA), a b-dicarbonyl compound,

was carried out by ab initio calculations, at the density functional theory (DFT) level. In addition to nine...