Search results for "coupling [Higgs particle]"

17O NMR and molecular mechanical studies of arylmethylenemalonaldehydes

1990

The 17O NMR spectra of six different arylmethylenemalonaldehydes were measured for various solvents and temperatures. The 17O NMR chemical shifts and line widths of the carbonyl oxygens of the malonaldehyde fragment show a clear variation in the series of monoaryl compounds studied. The differences between the 17O NMR chemical shifts of the formyl oxygens correlate well with two conformationally dependent 1H–1H and 1H–13C coupling constants for the same compounds. Molecular mechanical calculations were also performed in order to relate the present data with the conformational preferences of the malonaldehyde fragment of the arylmethylenemalonaldehydes.

The route to high accuracy in ab initio calculations of Cu quadrupole-coupling constants.

2012

We report nonrelativistic and scalar-relativistic coupled-cluster calculations of the copper quadrupole-coupling constants for eleven small copper-containing compounds. It is shown to be necessary to treat both electron-correlation and scalar-relativistic effects on the same footing even for a qualitatively correct description, because both effects are significant and are strongly coupled in the case of Cu electric-field gradients. We show that the three scalar-relativistic schemes employed in the present study--the leading order of direct perturbation theory, the spin-free exact two-component theory in its one-electron variant, and the spin-free Dirac-Coulomb approach--provide accurate tre…

[(Pyridylcarbonyl)pyridyl]triazolopyridines, Useful Ligands for the Construction of Polynuclear Coordination Compounds – Synthesis, Crystal Structure…

2007

A new tetranuclear cubane Cu4O4 complex has been synthesised from assembly of CuII ions and the polydentate ligand (pyridin-2-yl){6-([1,2,3]triazolo[1,5-a]pyridin-3-yl)pyridin-2-yl}methanone. Crystallographic analysis indicates that the Cu4O4 unit has an S4 symmetry. The magnetic properties have been analysed using the H = –2Σi,jJijSiSj spin Hamiltonian. Two distinct coupling constants, 2J1,3 = –37.4 cm–1 and 2J1,2 = –2.6 cm–1, obtained from the fitting of the experimental data have been rationalised on the basis of a density functional study of magnetostructural correlations in cubane complexes containing the Cu4O4 core. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)

Synthesis, spectroscopic and conformational analysis of 1,4-dihydroisonicotinic acid derivatives

2014

Abstract Structural and conformational properties of 1,4-dihydroisonicotinic acid derivatives, characterized by ester, ketone or cyano functions at positions 3 and 5 in solid and liquid states have been investigated by X-ray analysis and nuclear magnetic resonance and supported by quantum chemical calculations. The dihydropyridine ring in each of the compounds exists in flattened boat-type conformation. The observed ring distortions around the C(4) and N(1) atoms are interrelated. The substituent at N(1) has great influence on nitrogen atom pyramidality. The 1H, 13C and 15N NMR chemical shifts and coupling constants are discussed in terms of their relationship to structural features such as…

Relativistic DFT Calculation of (119)Sn Chemical Shifts and Coupling Constants in Tin Compounds.

2006

The nuclear shielding and spin-spin coupling constants of (119)Sn in stannane, tetramethylstannane, methyltin halides Me4-nSnXn (X = Cl, Br, I; n = 1-3), tin halides, and some stannyl cations have been investigated computationally by DFT methods and Slater all-electron basis sets, including relativistic effects by means of the zeroth order regular approximation (ZORA) method up to spin-orbit coupling. Calculated (119)Sn chemical shifts generally correlate well with experimental values, except when several heavy halogen atoms, especially iodine, are bound to tin. In such cases, calculated chemical shifts are almost constant at the scalar (spin-free) ZORA level; only at the spin-orbit level i…

Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin-spin coupling constants (SSCC) using polari…

2009

Efficient B3LYP and BHandH density functionals were used to estimate methanol's nuclear magnetic isotropic shieldings and spin–spin coupling constants in the basis set limit. Polarization-consistent pcS-n and pcJ-n (n = 0, 1, 2, 3 and 4), and segmented contracted XZP, where X = D, T, Q and 5, basis sets were used and the results fitted with simple mathematical formulas. The performance of the methods was assessed from comparison with experiment and higher level calculations. 1J(CH) and 3J(HH) values were determined from very diluted solutions in deuterochloroform and compared with theoretical predictions. The agreement between complete basis set (CBS) density functional theory (DFT) predict…

A new tetranuclear defective dicubane azide-bridged cobalt(II) complex

2013

Abstract The new tetranuclear cobalt(II) complex with formula [Co4(N3)8(4,5-diazafluoren-9-one)4] (1) is reported. Complex 1 is a cobalt(II) defective dicubane azide-bridged compound showing only azido bridging ligands in the μ1,1– and μ1,1,1– coordination modes. The magnetic properties of 1 are reported. Magnetic susceptibility measurements indicate ferromagnetic coupling. The magnetic data have been fitted to 2 K by considering two different superexchange coupling constants. The out-of-phase signal χM″ displays frequency-dependence below approximately 9 K.

A DFT study of the vicinal 3J(119Sn,13C) and 3J(119Sn,1H) coupling constants in trimethyl- and chlorodimethyl-stannyl propanoates.

2013

Abstract We have tested the performance of DFT protocols, both at the Scalar relativistic ZORA and non-relativistic level of theory, for the calculation of the 3 J( 119 Sn, 13 C) and 3 J( 119 Sn, 1 H) vicinal couplings for a series of flexible organotin(IV) derivatives with formula XMe2SnCHRCHR′COOMe (X = Me, Cl; R, R′ = Me, Ph). A satisfactory agreement between experimental and calculated vicinal couplings has been obtained by taking into account the conformational behaviour of the compounds investigated. The protocols used, mainly the relativistic one, were found to give a correct picture of the populations and a sufficiently high overall performance in calculating the vicinal couplings, …

2018

We present the design, fabrication and characterization of long-range surface plasmon polariton waveguide arrays with materials, mainly silicones, carefully selected with the aim to be used as mechanically flexible single-mode optical interconnections, the so-called “plasmonic arc” working at 1.55µm. The fabricated plasmonic arcs show a TM/TE polarization ratio of ~25 dB. By using the cut-back method, the straight propagation loss at 1.55µm is estimated to 0.5-1 dB/mm and coupling loss to ~1-2 dB/facet after dicing. In the free-standing S-curved configuration, the bending loss of single cladding plasmonic arc is 2.2-2.8 dB/90° at bending radius 2.5 mm. For double cladding plasmonic arcs, it…

Single and Twofold Metal- and Reagent-Free Anodic C-C Cross-Coupling of Phenols with Thiophenes.

2017

The first electrochemical dehydrogenative C-C cross-coupling of thiophenes with phenols has been realized. This sustainable and very simple to perform anodic coupling reaction enables access to two classes of compounds of significant interest. The scope for electrochemical C-H-activating cross-coupling reactions was expanded to sulfur heterocycles. Previously, only various benzoid aromatic systems could be converted, while the application of heterocycles was not successful in the electrochemical C-H-activating cross-coupling reaction. Here, reagent- and metal-free reaction conditions offer a sustainable electrochemical pathway that provides an attractive synthetic method to a broad variety …