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RISRapid Simultaneous of Ferric and Ferrous Ions in Geological Solution Sample with new Synthesized beta-diketone, 3-(ortho-methoxyphenylthio)pentane-2,4-dione
A rapid and precise method for simltaneous measurment of ferrous and ferric ions concentrations in solution with new synthesized beta-diketone (2-methoxy benzenthiol) acetrylacetone (2MBTAA) is reported. The determination ...
Naphthazarin, a simple model of important antitumor agents in a facile size-tunable synthesis of gold nanoparticles
2,3-Dihydro-5,8-dihydroxynaphthalene-1,4-dione (naphthazarin) (2) is used for the first time as a biologically important reagent in the synthesis of gold nanoparticles in water–methanol medium through the chemical reduction of HAuCl4 at room...
Hydrogen bond strength and vibrational assignment of the enol form of 3-(ortho-methoxyphenylthio) and 3-(para-methoxyphenylthio) pentane-2,4-dione
The molecular structure of 3-(ortho-methoxyphenylthio) pentane-2,4-dione (o-MPTPD) and 3-(paramethoxyphenylthio)pentane-2,4-dione (p-MPTPD) has been investigated by means of Density
Functional Theory (DFT) calculations. The results were...
Intramolecular hydrogen bonding in 3-Methylthio-pentane-2,4-dione
The molecular structure of 3-(methylthio)pentane-2,4-dione (known as a-methylthio-acetylacetone, MTAA) has been investigated by means of Density Functional Theory (DFT) calculations and the results were compared with those of the unsubstituted...
structure and vibrational spectra of the enol form of hexafluoro- acetylacetone. a density functiona
Molecular and vibrational structure of 1,1,1,6,6,6-hexafluoropentane-2,4-dione (hexafluoro-acetylacetone) have been investigated by means of density functional theory (DFT) calculations and have been compared with those of acetylacetone, the parent...
Conformational stability, molecular structure, intramolecular hydrogen bonding, and vibrational spectra of 5,5-dimethylhexane-2,4-dione
Complete conformational analyses of all possible keto and enol forms, molecular structure, intramolecular hydrogen bonding (IHB), and vibrational frequencies of 5,5-dimethyl hexane-2,4-dione (DMHD, also known as acetylpinacolin and pivalylacetone...
Structure and vibrational assignment of the enol form 1-chloro-1,1-difluoro-pentane-2,4-dione
Molecular structure of 1-chloro-1,1-difluoro-pentane-2,4-dione (monochlorodifluoro-acetylacetone, CDFAA) has been investigated by means of ab initio and Density Functional Theory (DFT) calculations and the results were compared with those of 1...
اثر استخلاف گروه فنیل در موقعیت β بر قدرت پیوند هیدروژنی درون مولکولی β دی کتون ها به کمک نظریه تابعی چگال (DFT)
Conformational analyses of all possible cis-enol forms and their molecular structures for benzoylacetone (BA), dibenzoylmethane (DBM) and 1-benzoyl-3,3-dimethane-2-buthanone (BDMB) have been investigated by means of density ...
Vibrational assignment of C2v deuterium substituted pyrimidines
The infrared and Raman spectra of α-cyanoacetylacetone have been analyzed by the aid of ab initio calculations at post-Hartree–Fock (MP2) and density functional theory (DFT) levels and by considering the spectral behavior ...