Search results for "TRIP"
showing 10 items of 2134 documents
Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz.
2008
Spin-orbit splittings for (2)Pi states are calculated within coupled-cluster (CC) theory via first-order degenerate perturbation theory. Using the equation-of-motion CC variant for ionization potentials (EOMIP-CC), the two components of the considered (2)Pi state are treated in a balanced way by generating both radical states via annihilation of one electron out of the CC wave function of the corresponding anion. We report on the implementation of the described approach within the CC singles and doubles approximation. To ensure computational efficiency, an atomic mean-field approximation for the spin-orbit integrals is used, resulting in a formulation in terms of one-electron transition-den…
Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model
2008
An implementation of transition moments between excited states for the approximate coupled-cluster singles and doubles model (CC2) using the resolution of the identity (RI) approximation is reported. The accuracy of the RI approximation is analyzed for a testset of 7 molecules and 76 transitions. The RI error is found to be very small for both transition moments and oscillator strengths. Furthermore, the performance of the CC2 model in comparison with coupled-cluster singles and doubles (CCSD) is studied for 40 transitions of the same testset, yielding deviations of about 12% for the transition moments and 24% for the oscillator strengths. In addition, for 13 transitions of the testset the …
Topochemical Reactions of Monomers with Conjugated Triple-Bonds VII Mechanism of Transition from Monomer to Polymer Phase During Solid-State Polymeri…
1972
The lattice-controlled solid-state polymerisation of three different modifications of 2,4-hexadiin-1,6-diol-bis(phenylurethane) was investigated by X-ray and optical methods. The polymerisation is a homogeneous reaction. The polymer grows in the form of single chains within the crystal of the monomer. The chains extend along a definite crystallographic direction. Monomer and polymer are isomorphous and monomer-polymer single crystals of various compositions are obtained up to a quantitative conversion in the case of modification I or III. Phase separation into a mesomorphic polymer and oriented monomer phase was observed on annealing partially polymerised single-crystals of modification II …
Structural diversity of cyanide-bridged bimetallic clusters based on hexacyanometallate building blocks
2002
Abstract Four new cyanide-bridged bimetallic complexes, with different geometries and nuclearities, have been synthesized and characterized by single crystal X-ray crystallography. The trinuclear compound {〚Zn(bpy)2(OH2)〛2〚Fe(CN)6〛}Cl (1)·2 MeOH·12 H2O crystallizes in the triclinic space group P 1 , with a = 12.010(2) A, b = 16.316(3) A, c = 16.325(3) A, α = 97.47(3)°, β = 92.14(3)°, γ = 92.43(3)°, V = 3166(1) A3 and Z = 4. The tetranuclear compound {〚Zn(phen)2〛2〚Fe(CN)6〛2}2– (2) cocrystallizes with 〚Zn(bpy)3〛2+ and 32 H2O molecules in the monoclinic space group C2/c with a = 42.047(8) A, b = 13.541(2) A, c = 28.781(5) A, β = 120.23(3)°, V = 14158(4) A3 and Z = 2. The pentanuclear compound …
Synthesis, Chirality, and Magnetic Properties of Bimetallic Cyanide-Bridged Two-Dimensional Ferromagnets
2006
The assembly of hexacyanoferrate(III) anions and nickel(II) bis-diamino complexes of the chiral ligand trans-cyclohexane-1,2-diamine (trans-chxn) yields cyanide-bridged two-dimensional ferromagnets of the general formula [Ni(trans-chxn)2]3[Fe(CN)6]2‚2H2O. Their crystal structure is built from cyanide-bridged bimetallic planes separated by the bulky chxn ligands, giving rise to a large interlayer distance ( d ) 11.7 A). These materials order ferromagnetically at the Curie temperature TC ) 14 K. AC susceptibility measurements evidence an unusual magnetic behavior below TC, with a marked frequency dependence. A thorough magnetic analysis demonstrates that this complex behavior is due to the pi…
Cobalt(II)-Copper(II) Bimetallic Chains as a New Class of Single-Chain Magnets
2004
Kinetic study of the oxidation of [Fe(CN)6]4− by [Co(NH3)4pzCO2]2+ and S2O82- in the presence of the tripodal ligand Tren Aminopropil
2011
Abstract Oxidations (electron transfers) of [Fe(CN)6]4− by [Co(NH3)4pzCO2]2+ and S 2 O 8 2 - have been studied in solutions containing the receptor N,N′,N″-(aminopropil)-tris (2-aminoetil) amina [Tren Aminopropil, TAL], which can incorporate [Fe(CN)6]4− and S 2 O 8 2 - but not the cobalt complex. The results can be explained using the Bronsted equation that allows to obtain the binding constant of the transition state, a parameter that the Pseudophase Model cannot provide.
[Ag67(SPhMe2)32(PPh3)8]3+: Synthesis, Total Structure, and Optical Properties of a Large Box-Shaped Silver Nanocluster
2016
Engineering the surface ligands of metal nanoparticles is critical in designing unique arrangements of metal atoms. Here, we report the synthesis and total structure determination of a large box-shaped Ag67 nanocluster (NC) protected by a mixed shell of thiolate (2,4-dimethylbenzenethiolate, SPhMe2) and phosphine (triphenylphosphine, PPh3) ligands. Single crystal X-ray diffraction (SCXRD) and electrospray ionization mass spectrometry (ESI-MS) revealed the cluster formula to be [Ag67(SPhMe2)32(PPh3)8]3+. The crystal structure shows an Ag23 metal core covered by a layer of Ag44S32P8 arranged in the shape of a box. The Ag23 core was formed through an unprecedented centered cuboctahedron, i.e.,…
Immunoanalytical approaches for the control of xenobiotics and biotoxins in food
2020
[ES] El control efectivo de la calidad y seguridad de los alimentos requiere de métodos analíticos que garanticen la determinación fiable de cualquier sustancia potencialmente perjudicial para el consumidor que pueda estar presente en el alimento antes de su distribución y comercialización. Una de las aproximaciones analíticas que contribuye a garantizar este objetivo engloba una serie de técnicas que tienen en común la utilización de anticuerpos como elementos esenciales para la detección del analito diana, y que en conjunto reciben el nombre de métodos inmunoquímicos. Este artículo pretender aportar una visión básica de los principios bioquímicos subyacentes a estas tecnologías y cuáles…