103 research outputs found
Pseudohalide-Controlled Assemblies of Copper-Schiff Base Complexes with an Encapsulated Sodium Ion: Synthesis, Crystal Structure, and Computational Studies
No full textThree new hetero-bimetallic coordination complexes [Na-(CuIIL1)2](ClO4)·0.5H2O (1), [Na(CuIIL2)2][CuI2(μ1,3-NCS)3]n
(2), and {[Na(CuIIL3)2](μ1,5-dca)}n (3; dca = dicyanamide) have been synthesized by using different Schiff base ligands [e.g., L1H2 = N,N=-bis(3-methoxysalicylidenimino)-1,3-diaminopentane, L2H2 = N,N=-bis(3-ethoxysalicylidenimino)- 1,3-diaminopropane, and L3H2 = N,N=-bis(5-bromo-3-methoxysalicylidenimino)-1,3-diaminopropane] in the presence
of pseudohalide coligands N3–, SCN–, and N(CN)2– (dca),respectively. The ligands and the complexes have been characterized
by microanalytical and spectroscopic techniques. The structures of the complexes, determined by single-crystal X-ray diffraction studies, show that in all cases a trinu-clear Na(CuIIL)2 unit is formed, but of different configurations. 1 does not include N3– anions. In contrast, in 2, SCN– extrudes partial in situ reduction of CuII to lead to the formation of an infinite [CuI
2(μ1,3-NCS)3]n anionic chain; and in 3, N(CN)2– bridges the metal–ligand assemblies to form a 1D polymeric chain. ESI-MS, UV/Vis spectroscopy, and cyclic voltammetry were performed to investigate the solution-state behavior of the complexes. Theoretical calculations of the optimized geometries of the complexes were carried out at the BLYP/DNP level to determine their relative stabilities from the HOMO–LUMO gap and chemical softness values
A comparative theoretical investigation on the activation of C-H bond in methane on mono and bimetallic Pd and Pt subnanoclusters
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On the high accuracy to test dragging of inertial frames with the LARES 2 space experiment
No full textIn this paper we treat some aspects of the LARES 2 space experiment to test the general relativistic phenomenon of dragging of inertial frames, or frame-dragging, in particular we discuss some aspects of its relative accuracy which can approach one part in a thousand. We then, once again respond to the criticisms of the author of a recent paper about the accuracy in the measurement of frame-dragging with LARES 2. The claims of such a paper are not reproducible in any independent analyses. Indeed, it claims that the accuracy in the test of frame-dragging, which can be reached by the LARES 2 space experiment, is several orders of magnitude larger than previously estimated in a number of papers. Here we show that such a paper is based on a number of significant misunderstandings and conceptual mistakes. Furthermore, it is puzzling to observe that previous papers by the same author contained completely opposite statements about the accuracy which can be reached using two satellites with supplementary inclinations, such as in the LARES 2 space experiment, and in general with laser-ranged satellites
Decomposition and kinetics of CH2(OH)C(O•)(CH3)CH2Cl radical in the atmosphere: A quantum mechanical study
No full text957-963The quantum mechanical calculations of the decomposition pathways of 1, 2-hydroxy alkoxy radical i.e., CH2(OH)C(O•)(CH3)CH2Cl radical have been performed. This radical species has been formed from the successive reactions with O2 molecule and NOx or HO2 radicals with the most stable primary oxidation product of 3-chloro-2-methyl-1-propene and OH radical reaction. Geometry optimization and frequency calculations of all the stable species including transition states in the three possible C-C bond scission pathways (i.e., C-CH3, C-CH2Cl and C-CH2OH) of CH2(OH)C(O•)(CH3)CH2Cl radical have been performed at M06-2X/6-31+G(d,p) level of theory. Single point energy calculations of all the optimized species at the higher level of CCSD(T) method along with cc-pVTZ triple-zeta basis set have been performed. The rate constants for the various decomposition reactions have been evaluated using Canonical Transition State Theory (CTST) within the temperature range of 250–400 K. Rate constants for C–C bond scissions of C-CH3, C-CH2Cl and C-CH2OH of the 1, 2-hydroxy alkoxy radical have been found to be 4.17×101, 1.59×103 and 1.38×109 s-1 respectively at 298 K and 1 atm. The energetic and kinetics results suggest that C–CH2OH bond scission of titled radical has been more dominant than other decomposition channels
Hydrolysis and binding mechanism of AMD473 (cis-[PtCl2(NH3)(2-picoline)]) with guanine: A quantum mechanical study
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Density functional calculations on adsorption of 2-methylheptylisonicotinate antitubercular drug onto functionalized carbon nanotube
No full textAdsorptive removal of congo red from aqueous solution by sonochemically synthesized NiAl layered double hydroxide
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