Molecular structure and vibrational frequencies of 1,3-diphenyl-1,3-propanedione, known as dibenzoylmethane (DBM), have been investigated by means of density functional theory (DFT) calculations. The results were compared ...

Complete conformational analysis of all possible keto and enol forms of thenoyltrifluoroacetone

(TTFA) was carried out using density functional theory with the B3LYP

functional and the 6-31G**, 6-311G**, and ...

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) ...

Intramolecular hydrogen bonding (IHB) of 1-amino-3-imino-prop-1-ene (AIP), as the simplest

resonance-assisted hydrogen bond system in symmetric N–H· · ·N class, and its halo derivatives (F, Cl, and

Br) have ...

The molecular structure, intramolecular hydrogen bonding, and vibrational frequencies of 2-trifluoroacetylphenol (TFAP), were investigated by means of density functional theory (DFT) calculations and NMR, IR, and Raman ...