Magnesium plays a special role in RNA function and folding. Although water is magnesium's most common first-shell ligand, the oxyanions of RNA have significant affinity for magnesium. Here we provide a quantum mechanical description of first-shell RNA-magnesium and DNA-magnesium interactions, demonstrating the unique features that characterize the energetics and geometry of magnesium complexes ...

Metal complexes of 2,5-dicarboxamidopyrroles and 2,5-dicarbothioamidopyrroles have been structurally characterised for the first time, complementing the significant amount of work that has been reported for the analogous pyridine ligands. N,N'-Bis(3,5-dinitrophenyl)-3,4-diphenyl-1H-pyrrole-2,5-dicarboxamide forms octahedral bis(tridentate) complexes with cobalt(III) and nickel(II), where the li...

neutral bidentate n-o type complexe of vo(ii) has been synthesized through condensation of dpenicillamine,(d-h2pen), with bis(acetylacetonate)- oxovanadium(iv),[vo(acac)2], at neutralmedium . the established schiff base(no type) complex was characterized on the basis of ir andmass spectroscopy techniques.besides,d-h2pen binding behavior to[vo(acac)2] has been studiedin thermodynamic viewpoint u...

two newly-created water-soluble complexes of palladium(ii)/platinum(ii)-dithiocarbamate, [pd/pt(phen)(pyr-dtc)]no3 (phen = 1,10-phenanthroline and pyr-dtc = pyrrolidinedithiocarbamate) were synthesized. also, their chemical characteristics are reported in the current research paper. in these complexes, the dithiocarbamato ligand coordinates to pt(ii) or pd(ii) center with two sulfur atoms as bi...

Three new inorganic-organic hybrid compounds based on Strandberg-type anions and Zn(ii)-H2biim/H2O subunits, namely {H4(H2biim)3}[Zn(H2biim)(H3biim)(H2O)(HP2Mo5O23)]2·3H2O (1), {H9(H2biim)7}[(μ-biim){(Zn(H2O)2)0.5(HP2Mo5O23)}2]·7H2O (2) and {H7(H2biim)7}[Zn(H2biim)(H2O)2(HP2Mo5O23)][H2P2Mo5O23]·8H2O (3) (H2biim = 2,2'-biimidazole), have been synthesized in aqueous solutions and characterized. T...

Mixed ligand complexes of Ni(II) with 1,10-phenanthroline (1,10-Phen) and Schiff bases L(1)(MIIMP); L(2)(CMIIMP); L(3)(EMIIMP); L(4)(MIIMNP); L(5)(MEMIIMP); L(6)(BMIIMP); L(7)(MMIIMP); L(8)(MIIBD) have been synthesized. These metal chelates have been characterized by elemental analysis, IR, (1)H-NMR, (13)C-NMR, Mass, UV-Vis, magnetic moments, and thermogravimetric (TG&DTA) analysis. Spectral da...

Chromium-chromium quintuple bonds seem to be approaching the lower limit for their bond distances, and this computational density functional theory study tries to explore the geometrical and electronic factors that determine that distance and to find ways to fine-tune it via the ligand choice. While for monodentate ligands the Cr-Cr distance is predicted to shorten as the Cr-Cr-L bond angle inc...

We used a click reaction to synthesize a bidentate 1,2,3-triazole-based ligand, TA, for use in the preparation of aqueous CdS quantum dots (QDs). TA-conjugated CdS QDs exhibited two fluorescence emission peaks, one at 540 nm arising from CdS nanocrystals and the other at approximately 670 nm arising from TA-CdS QD complexes formed via surface coordination. Coordination between TA and CdS was ve...

In the title coordination polymer, {[AgNd(C(5)H(3)N(2)O(2))(2)(C(2)O(4))]·H(2)O}(n), the Nd(III) atom is coordinated in a distorted monocapped square-anti-prismatic geometry by two O and two N atoms of two N,O-bidentate pyrazine-2-carboxyl-ate (2-pzc) ligands, four O atoms of two bidentate oxalate ligands, and one O atom of a monodentate carboxyl-ate group of a 2-pzc ligand. The Ag(I) ion is co...

The development and application of phosphorescent emitters in organic light-emitting diodes (OLEDs) have played a critical role in the push to commercialization of OLED-based display and lighting technologies. Here, we use density functional theory methods to study how modifying the ancillary ligand influences the electronic and photophysical properties of heteroleptic bis(4,6-difluorophenyl) p...