in the present study, the interactions of three different lithium species li+, li3+ and ch3li with several different sites of the most stable tautomers of dna nucleo-bases are presented. this investigation is based on the results of thermochemical properties, quantum theory of atoms in molecules (qtaim) and natural bond orbital (nbo) analysis, obtained at b3lyp/6-311++g(d,p) level of theory. th...

To understand the difference in reversible energy storage capacity between the O3-type layered Na and Li compounds, we use first principles calculations to study and contrast the effect of two well-known destabilization mechanisms, transformation into the spinel-type structures and cation mixing due to transition metal migration. This study is performed on the layered oxides at the A(0.5)MO(2) ...

A BSTRACT: A review is given of the application of ESR spectroscopy to the study of hydrated transition metal ions and nitroxide spin probes in the interlamellar region of smectites and vermiculites. These investigations have not only provided information regarding the structure and mobility of the intracrystalline water-cation layers but have also demonstrated the reactivity and catalytic prop...

The lamellar transition metal Chalocogeno-Phosphates (MzPzS~) form an important family of two-dimensional semiconducting materials. The lamellar structure is formed by stacking S-M2z:~-(P-P),/:3-S units along a unique crystallographic axis. Under appropriate conditions, guest species can enter the space between the layers to form intercalation compounds. Two main mechanisms are presently propos...

Recently we reported the profound effects of second-sphere crown ether binding upon the redox energetics and intervalence spectroscopy of selected mixed-valence (Crowd metal complex associatino is driven primarily by ether oxygen/ ammine hydrogen interactions, where the H-bond-donating capability of NH3 is greatly enhanced by coordination to a transition-metal cation.) For delocalized species s...

Ultraviolet photodepletion spectra of dibenzo-18-crown-6-ether complexes with alkali metal cations (M(+)-DB18C6, M = Cs, Rb, K, Na, and Li) were obtained in the gas phase using electrospray ionization quadrupole ion-trap reflectron time-of-flight mass spectrometry. The spectra exhibited a few distinct absorption bands in the wavenumber region of 35 450-37 800 cm(-1). The lowest-energy band was ...

using uv-vis spectrophotometic method, the formation constants for interaction of cd2+(aq) andco2+(aq) ions with l-alanine were experimentally studied at ph = 4.1 ± 0.01 (50mm of potassiumhydrogen phthalate buffer), ionic strength of 0.1m potassium nitrate and at 5 differenttemperatures 15,20, 25,30 and 35°c. the optical absorption spectra of mixtures containingconsidered cations and l-alanine ...

transition-metal-substituted  (tms)  polyoxometalates  of  the  general  formula  [siw9m3o39], (where m = first row transition metal), has been synthesized and supported on anatase by sol–gel method under oil-bath condition. the tetrabutylammonium (tba) salts of the keggin-type polyoxotungstates  [siw9m3o39],  (m = vii, crii, mnii,  feii coii  and niii),  proved  to  be  green, reusable,  and  ...

The dissociation of prototypical metal-cationized amino acid complexes, namely, alkaliated alanine ([Ala+M]+, M+ = Li+, Na+, K+), was studied by energy-resolved tandem mass spectrometry with an ion-trap mass analyzer and by density functional theory. Dissociation leads to formation of fragment ions arising from the loss of small neutrals, such as H2O, CO, NH3, (CO+NH3), and the formation of Na+...