nitrogen compoundsperturbation theorypositive ions/ molecular complex structurestabilityThe cationic complex formed between NO + and CO is investigated using high-level ab initio calculations. Geometries were optimized first at the MP2/6-31+G and then the MP2/aug-cc-pVTZ level of theory. At the ...
Metal ion selectivities of the highly preorganized tetradentate ligand 1,10-phenanthroline-2,9-dicarboxamide with lanthanide(III) ions and some actinide ions organic compoundspHpositive ionsradiation quenchingradioactive waste processingradiochemistryMetal ion complexing properties of the ligand PDAM (1,10-...
In spite of researches, experimental data on stability constants of complex compounds of fulvic acids are heterogeneous. One of the reasons to this is application of various average molecular weights of fulvic acids associates. In its turn, this puts the correctness of calculation of stability ...
Effects of additional iron-chelators on Fe2+-initiated lipid peroxidation: Evidence to support the Fe2+ Fe3+ complex as the initiator for either or both Fe(2+)- and Fe(3+)-complex, but much less inhibition was found for those with lower stability constants for both complexes. Assum... ...
In this paper we develop the stability rules for NASICON-structured materials, as an example of compounds with complex bond topology and composition. By first-principles high-throughput computation of 3881 potential NASICON phases, we have developed guiding stability rules of NASICON and validated the...
Different 2D and quasi-2D perovskite materials have demonstrated significant improvements in the device stability compared to 3D perovskites due to their increased hydrophobicity and suppressed ion migration. However, fundamental investigations of these
Hydrolysis products of the monomeric amine complex (C6H15N3)FeCl3: the structure of the octameric iron (III) cation of {[(C6H15N3)6Fe8(μ3-O)2(μ2-OH)12] B... Pafnutov IuN, Gabrilevich BA, Dzhurko GN, Sukhin IF. K WIEGHARDT,K POHL,I JIBRIL,... - 《Angewandte Chemie ...
of color and sediments Phenols in LCOs were more complex in structures and amounts than the results obtained by other researchers The percentages of phenolic mixtures were 0 5～0 8 w% (based on LCOs) There were also nitrogen- and sulfur-containing compounds in the phenolic mixtures beside ...
Complex refinement The first ensembles of complexes of MNEI with different models of the T1R2-T1R3 receptor were built using the GRAMM software in a low resolution mode63. A single topological model of the complex was later obtained25using GRAMM-X, a version of GRAMM accessible in Internet (...
A Structural Study of Bisphosphonate Metal Complexes Three New Polymeric Structures of the Calcium Complex of Clodronic Acid Three novel calcium complexes of clodronic acid were prepared and their structures determined by single-crystal X-ray diffractometry. Previously, a monomer... M Kontturi,S Per...