Upon condensation of the pure planar gas SO3 (D3h) trimerizes spontaneously, which is often called γ-SO3. It adopts a cyclic structure (C3V) described as [S(=O)2(μ–O)]3. The highly electrophilic nature of γ-SO3 results in ...

Hexafluoroacetone, HFA, has been used as a stabilizer for peptide structures, as protecting and activating reagent, and as a structure modifier in proteins.

The vibrational spectra of HFA have been the subject of several studies [1-5]. Berney...

The potential energy surfaces (PES), molecular and vibrational structure of hypophosphours acid (HPA)

were investigated by HF, MP2 and DFT-B3LYP level of theory using 6-31G** basis set. In order to approach solid ...

Molecular structure and vibrational frequencies of 4,4,4-trifluoro-1-phenyl-1,3-butanedione, known as trifluorobenzoylacetone (TFBA), have
been investigated by means of density functional theory (DFT) calculations. The ...

Lithium cobalt oxide (LiCoO2) and Lithium nickel oxide (LiNiO2) as the lithium metal layered oxides have been drawing much attention as cathode materials for advanced rechargeable thin film lithium batteries. These lithium ...

at the B3LYP/LANL2DZ level to optimize the structures and obtain the vibrational spectra of these compounds. These

calculations were also repeated for Be, Mg, and Ca acetylacetonates at the B3LYP and BLYP levels using 6-311++G**, 6-

311G...

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 ...

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 ...

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. ...

Molecular structures of the stable conformers of cis-enol and keto forms of 3-bromo-pentane-2,4-dione (α-bromo-acetylacetone, BrAA) have been investigated by means of Density Functional Theory (DFT) calculations and the ...