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Structure and vibrational assignment of the enol form of 1,1,1-trifluoro-2,4-pentanedione.
It was concluded that 2TFAA is the dominant isomer of 1,1,1-trifluoro-pentane-2,4-dione by comparing the vibrational spectra of both theoretical and experimental data. Expand
Investigation of simple and water assisted tautomerism in a derivative of 1,3,4-oxadiazole: a DFT study.
The calculated results show that the presence of water molecules considerably reduces the barrier energy of the various reactions, therefore, this water-assisted tautomerism can be performed fast, especially, with the assistance of two molecules of water. Expand
Spectroscopic study of hydrogen bonding in the enol form of β-diketones—I. Vibrational assignment and strength of the bond
The i.r. and Raman spectra of the trans-enol form of some β-diketones and their deuterated analogues in α position are examined in the 4000-50cm−1 range and an approximate assignment is given for theExpand
On the reassignment of Vibrational frequencies of Malonaldehyde
Abstract Vibrational frequencies of malonaldehyde and two of its deuterated isotopes have been reassigned with the aid of theoretical frequencies at MP2/6-31G*//MP2/6-31G* level with augmentedExpand
Study of interaction of spironolactone with hydroxypropyl-β-cyclodextrin in aqueous solution and in solid state
Abstract The interaction between spironolactone (Sp) and hydroxypropyl-β-cyclodextrin (HPβCD) has been investigated in aqueous solution and in the solid state. Phase solubility studies indicate thatExpand
Vibrational Assignment and Structure of Benzoylacetone: A Density Functional Theoretical Study,
Abstract Molecular structure and vibrational frequencies of benzoylacetone (BA) have been investigated by means of density functional theory (DFT) calculations. In addition, the geometry of the cis -Expand
Conformation and vibrational spectra and assignment of 2-thenoyltrifluoroacetone
Abstract 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 theExpand
Studies of carbonaceous species in alkali promoted iron catalysts during Fischer–Tropsch synthesis
Abstract The effects of La, Mg and Ca promoters on carbonaceous surface and bulk iron carbide species formed in the alkali promoted iron catalysts are studied under realistic Fischer–TropschExpand
Theoretical study of intramolecular hydrogen bonding in the halo derivatives of 1-amino-3-imino-prop-1-ene
AbstractIntramolecular 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,Expand
Vibrational assignment and proton tunneling in pyridine-pyridinium complexes
The pyridine–pyridinium cationic complexes [(Py2H) + ], with two different counterions (perchlorate and bromide), were prepared. The vibrational spectra of the complexes have been recorded. We thenExpand