Search results for " coupling"

Inside Cover: Regioselective Metal‐ and Reagent‐Free Arylation of Benzothiophenes by Dehydrogenative Electrosynthesis (Angew. Chem. Int. Ed. 40/2018)

2018

Redox switching of the antiferromagnetic coupling in permethylated dicopper(ii) paracyclophanes

2012

A unique magnetic electroswitching behavior has been observed in an oxamato-based permethylated dicopper(II) paracyclophane; upon reversible one-electron oxidation of the double tetramethyl-substituted p-phenylenediamidate bridging skeleton, the spin alignment of the two Cu(II) ions (S(Cu) = ½) changes from antiparallel (OFF) to parallel (ON) in the resulting dicopper(II) π-radical cation species.

Relatively strong intramolecular antiferromagnetic coupling in a neutral Cr(III)2Nb(V)2 heterobimetallic molecular square.

2015

A relatively large antiferromagnetic interaction between the two chromium(III) ions from the molecular square [{Cr(dmso)4}2{Nb(μ-O)2(C2O4)2}2] () (J = -12.0 cm(-1)) is mediated by the diamagnetic oxo-Nb(V)-oxo pathway, its nature and magnitude being substantiated by DFT type theoretical calculations.

Community effects allow bioelectrical reprogramming of cell membrane potentials in multicellular aggregates: Model simulations.

2020

Bioelectrical patterns are established by spatiotemporal correlations of cell membrane potentials at the multicellular level, being crucial to development, regeneration, and tumorigenesis. We have conducted multicellular simulations on bioelectrical community effects and intercellular coupling in multicellular aggregates. The simulations aim at establishing under which conditions a local heterogeneity consisting of a small patch of cells can be stabilized against a large aggregate of surrounding identical cells which are in a different bioelectrical state. In this way, instructive bioelectrical information can be persistently encoded in spatiotemporal patterns of separated domains with diff…

Initial Radical Cation Pathway in the Mo2Cl10-Mediated Dehydrogenative Arene Coupling

2015

Experimental (EPR) and theoretical (DFT) evidence is provided for radical cation formation as initial step in the Mo2Cl10-mediated dehydrogenative arene coupling. The initial electron transfer from methoxyarenes to molybdenum proceeds via an inner sphere mechanism.

ChemInform Abstract: Synthesis of Highly Functionalized 9,10-Phenanthrenequinones by Oxidative Coupling Using MoCl5.

2012

An efficient method to prepare functionalized 9,10-phenanthrenequinones including the natural cypripediquinone A (VIIIa) is reported.

ChemInform Abstract: Asymmetric Allylation/Pauson-Khand Reaction: A Simple Entry to Polycyclic Amines. Application to the Synthesis of Aminosteroid A…

2014

Asymmetric allylation of o-iodoarylsulfinylimines has been achieved in high diastereoselectivities. The thus-obtained o-iodoarylhomoallylic sulfinamides participate in a subsequent Sonogashira coupling followed by a diastereoselective intramolecular Pauson–Khand reaction. In this way, tricyclic amines showing a unique benzo-fused indenyl backbone were obtained. The methodology has been applied to the synthesis of amino steroid analogues.

Process-independent strong running coupling

2016

We unify two widely different approaches to understanding the infrared behaviour of quantum chromodynamics (QCD), one essentially phenomenological, based on data, and the other computational, realised via quantum field equations in the continuum theory. Using the latter, we explain and calculate a process-independent running-coupling for QCD, a new type of effective charge that is an analogue of the Gell-Mann--Low effective coupling in quantum electrodynamics. The result is almost identical to the process-dependent effective charge defined via the Bjorken sum rule, which provides one of the most basic constraints on our knowledge of nucleon spin structure. This reveals the Bjorken sum to be…

Vascular resistance arm of the baroreflex: methodology and comparison with the cardiac chronotropic arm.

2020

Baroreflex response consists of cardiac chronotropic (effect on heart rate), cardiac inotropic (on contractility), venous (on venous return) and vascular (on vascular resistance) arms. Because of its measurement simplicity, cardiac chronotropic arm is most often analysed. The aim was to introduce a method to assess vascular baroreflex arm, and to characterize its changes during stress. We evaluated the effect of orthostasis and mental arithmetics (MA) in 39 (22 female, median age: 18.7 yrs.) and 36 (21 female, 19.2 yrs.) healthy volunteers, respectively. We recorded systolic and mean blood pressure (SBP and MBP) by volume-clamp method and R-R interval (RR) by ECG. Cardiac output (CO) was re…

The integral‐direct coupled cluster singles and doubles model

1996

An efficient and highly vectorized implementation of the coupled cluster singles and doubles (CCSD) model using a direct atomic integral technique is presented. The minimal number of n6processes has been implemented for the most time consuming terms and point group symmetry is used to further reduce operation counts and memory requirements. The significantly increased application range of the CCSD method is illustrated with sample calculations on several systems with more than 500 basis functions. Furthermore, we present the basic trends of an open ended algorithm and discuss the use of integral prescreening. © 1996 American Institute of Physics.