Search results for "coupling constant"
showing 10 items of 262 documents
Syntheses and Structural Study of Novel Tetranuclear Bis(phenoxido)‐Bridged Cu II Metal–Organic Macrocycles
2012
Six new tetranuclear copper(II) complexes were prepared exploiting novel ditopic alkylenediamine-N,N,N′,N′-tetraphenolate ligands. The geometrical parameters of the compounds can be varied by introducing different solvents of crystallization into the lattice. The structures of all six complexes were determined from single-crystal X-ray diffraction analyses and the magnetic properties of the complexes were estimated by computational DFT calculations. The relationship between the magnetic exchange coupling constant (J) and the Cu–O–Cu angle (θ) in these bis(phenoxido)-bridged complexes was investigated and a magnetostructural correlation was established between J and the θ angle. All studied …
Scaling behaviour of non-hyperbolic coupled map lattices
2006
Coupled map lattices of non-hyperbolic local maps arise naturally in many physical situations described by discretised reaction diffusion equations or discretised scalar field theories. As a prototype for these types of lattice dynamical systems we study diffusively coupled Tchebyscheff maps of N-th order which exhibit strongest possible chaotic behaviour for small coupling constants a. We prove that the expectations of arbitrary observables scale with \sqrt{a} in the low-coupling limit, contrasting the hyperbolic case which is known to scale with a. Moreover we prove that there are log-periodic oscillations of period \log N^2 modulating the \sqrt{a}-dependence of a given expectation value.…
Effective-Lagrangian formulation of generalized vector dominance. II
1975
As in a preceding paper we generalize the Lagrangian of Lee and Zumino to include several mutually interacting vector mesons. The treatment is more general in the sense that all possible interactions between the vector mesons, compatible with the field-current proportionality relations, are now discussed. It is moreover demonstrated that also the fields corresponding to the physical vector mesons satisfy a field-current proportionality relation of exactly the same form. Comparison of the different schemes and their implications for the magnetic moments of the vector mesons are discussed.
13C NMR study of some polychloro-isobutane and -isobutene compounds
1984
The 13C chemical shifts and the carbon–proton coupling constants have been determined for some chlorinated isobutane and isobutene compounds. The one-bond coupling constants in isobutane derivatives showed a regular increase with an increasing number of γ-chlorine substituents. The three-bond coupling constant of the methyl carbon decreased from 4.2 to 2.0 Hz as the number of chlorine substituents in the γ-position increased. In the isobutene compounds, the vicinal coupling of C-1 was larger to protons in a group that is trans with respect to a chlorine substituent on C-1 than to those in the corresponding group cis to the chlorine. The vicinal coupling constants between atoms in geminal gr…
Complete Spectral Analysis of the1H NMR 16-Spin System of β-Pinene
1997
The complete analysis of the 1H NMR spectrum of β-pinene, (1S)-(-)-6,6-dimethyl-2-methylenebicyclo[3.1.1]heptane, which is of the ABCDEFGHIJX3Y3 type, is reported and earlier results are corrected. The vicinal coupling constants, 3J(H,H), are compared with the theoretical values calculated by using the Altona and co-workers’ equations for the structure derived by molecular modelling. The results were applied to the conformational analysis of β-pinene. © 1997 John Wiley & Sons, Ltd.
O Triclusters Revisited: Classical MD and Quantum Cluster Results for Glasses of Composition (Al2O3)2(SiO2)
2006
The (17)O NMR spectrum of CaAl(2)Si(2)O(8) glass shows two types of O sites that are not present in the crystalline material. One of these, with (17)O NMR parameters C(Q) = 2.3 MHz and delta = +20 ppm, has been assigned to a "tricluster" O, a local geometry in which the O is coordinated to three tetrahedrally coordinated atoms, either Al or Si. For crystalline CaAl(4)O(7), a tricluster site (with three Al linkages to O, i.e., OAl(3)) has been characterized experimentally, with a C(Q) of 2.5 MHz and a delta of about +40 ppm. Thus, a C(Q) value of 2.5 MHz or less seems to be a characteristic of such sites, although they may show a range of delta values. However, several different quantum chem…
Hot electron effects in metallic single electron components
1996
Thermalisation of single electron devices is of considerable current interest because of its fundamental and practical consequences. We present experimental evidence of the effect of electrode volume and its shape on thermal equilibration of small metallic islands for single electron tunnelling. Heat transport between the conduction electrons and the lattice in a metal is commonly accepted to obey the ∝Te5-T0/5 law at low electron and lattice temperatures,Te andT0, respectively. We have investigated the power law and found that it obeys the ∝T5 law only for the smallest islands, and in the majority of the cases considered, it rather follows a law ∝Tp, wherep<5. The thermal coupling can be i…
Conformation of the galactose ring adopted in solution and in crystalline form as determined by experimental and DFT 1H NMR and single-crystal X-ray …
2003
The solution-state conformations of various galactose derivatives were determined by comparison of the experimental (1)H-(1)H vicinal coupling constants to those calculated using density functional theory (DFT) at the B3LYP/cc-pVTZ//B3LYP/6-31G(d,p) level of theory. The agreement between the experimental and calculated vicinal coupling constants for 1,2:3,4-di-O-isopropylidene-alpha-d-galactopyranose was good, thereby confirming an (O)S(2) skew conformation for it and its derivatives on the basis of their similar observed couplings. Single-crystal X-ray analysis of 1,2:3,4-di-O-isopropylidene-6-O-(3,4,6-tri-O-acetyl-2-deoxy-2-N-phthalimido-beta-d-glucopyranosyl)-alpha-d-galactopyranose and …
One-bond 1 J (15 N,H) coupling constants at sp2 -hybridized nitrogen of Schiff bases, enaminones and similar compounds: A theoretical study
2020
1 J(15 N,H) coupling constants for enaminones and NH-forms of intramolecularly hydrogen-bonded Schiff bases as model compounds for sp2 -hybridized nitrogen atoms are evaluated using density functional theory (DFT) to find the optimal functionals and basis sets. Ammonia is used as a test molecule and its one-bond coupling constant is compared with experiment. A methylamine Schiff base of a truncated molecule of gossypol is used for checking the performance of selected B3LYP, O3LYP, PBE, BHandH, and APFD density functionals and standard, modified, and dedicated basis sets for coupling constants. Both in vacuum and in chloroform, modeled by the simple continuum model of solvent, the modified b…
Antimony-121 Mössbauer spectra of organoantimony derivatives containing Sb-Sb bonds
1994
121-Sb Mossbauer data are reported for a number of organoantimony rings and catena-stibanes. These compounds are representative of RSb(Sb)2 and R2SbSb type of coordination, and spectral parameters are compared and discussed in relation to RSbCl2 and R2SbCl systems. Although the trend in isomer shift is similar, the present compounds show slightly less negative isomer shift values together with a remarkable reduction of the quadrupolar coupling constant. A rationalization of the quadrupolar interaction in the above series of compounds appears feasible by using point charge model calculations whose results, in terms of bonding, indicate a large contribution of p-electron density along Sb-Sb b…