Search results for "Coupling constant"
showing 10 items of 262 documents
13C NMR spectroscopy of four tertiary methyl norbornenols and norbornanols
1975
Carbon chemical shifts and direct 13C1H coupling constants of 2-endo-methyl-5-norbornen-2-exo-ol, 2-exo-methyl-5-norbornen-2-endo-ol, 2-endo-methylnorbornan-2-exo-ol and 2-exo-methylnorbornan-2-endo-ol have been measured from single samples using a dual probe pulse Fourier transform method.
Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes.
2014
A theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis- and trans-1,2-difluoroethylenes is reported. The results obtained using density functional theory (DFT) combined with large basis sets and gauge-independent atomic orbital calculations were critically compared with experiment and conventional, higher level correlated electronic structure methods. Accurate structural, vibrational, and NMR parameters of difluoroethylenes were obtained using several density functionals combined with dedicated basis sets. B3LYP/6-311++G(3df,2pd) optimized structures of difluoroethylenes closely reproduced experimental geometries and earlier reported b…
Karplus-Type Dependence of Vicinal119Sn-13C and119Sn-1H Spin-Spin Couplings in Organotin(IV) Derivatives: A DFT Study
2009
The empirical Karplus-type dependence of (3)J((119)Sn,(13)C) and (3)J((119)Sn,(1)H) couplings in organotin(IV) derivatives has been computationally validated by DFT methods both at the nonrelativistic and scalar ZORA relativistic level. A preliminary calibration of the computational protocols, by comparing experimental and calculated couplings for a Set Of Suitable rigid molecules, revealed their high predictive power: in particular, relativistic results for (3)J((119)Sn,(13)C) have a mean absolute error of just above 2 Hz, over a range of values up to about 70 Hz. The latter protocol has then been used to study in detail the influence of substituents and multiple paths connecting the coupl…
COMMUNICATION. OBSERVATIONS ON THE 121-Sb MÖSSBAUER PARAMETERS OF ANTIMONY (III) COMPOUNDS FEATURING A PYRAMIDAL SbS3SKELETAL UNIT
1991
Abstract A linear correlation between the chemical isomer shift and the quadrupole coupling constant for a number of antimony tris-thiolates has been evidenced. This behaviour can be rationalized on considering a modulation of the s/p character of the lone pair of electrons from the influence of secondary bonds.
Carbon-13 NMR parameters of phenyltin halogenides and phenyltin chalcogenides
1981
The 13C NMR shift parameters and couplings to tin are reported for nine phenyltin halogenides and seven phenyltin chalcogenides, as well as the T1 results for Ph2SnTe. A pronounced linear dependence of all coupling constants on the para-carbon shift is discussed.
Mössbauer spectroscopic studies of clusters Mn2(CO)8[μ-Sn(hal)Mn(CO)5]2 (hal = Cl, Br) and related Mn and Re compounds
1977
Abstract In order to be acquainted with the nature of bonds at Sn involved in the title compounds, as well as to get information on the configuration of the strictly related derivatives I2Sn2Mn4(CO)18 and Cl2Sn2Re4(CO)18, the Mossbauer spectroscopic investigation reported in this paper has been carried out. The experimental parameters (isomer shifts, δ; nuclear quadrupole splittings, ΔE; for the bromide derivative only, the asymmetry parameter η and the sign of the nuclear quadrupole coupling constant e2qQ) have been discussed in connection with data concerning compounds with tin-transition metal bonds, mainly hal2Sn[Mn(CO)5]2 (hal = Cl, Br) and ClSn[Mn(CO)5]3. Rationalizations of ΔE and η …
Über blei-haltige Heterocyclen
1990
Abstract Crystal structures of alternating six-membered rings [Ph2PbS]3-P21/c and [Ph2SnS]3-P21/n have been determined by X-ray methods. Both heterocycles exhibit a C2-symmetric twisted boat conformation with tetrahedral coordination of the metal atoms [dPbS 2.491 A (dSnS 2.401 A, dPbC 2.19 A (dSnC 2.129 A)]. No additional intermolecular contacts have been found. A ring-segment exchange reaction in solution has been observed by NMR. In the resulting equilibrium new cyclic compounds containing both tin and lead atoms with coupling constants 2J(207PbS119Sn) 226 Hz have been detected. FD-mass spectra indicate formation of dimeric molecular units.
"Through-space" nuclear spin-spin J(PP) coupling in tetraphosphine ferrocenyl derivatives: a (31)P NMR and X-ray structure correlation study for coor…
2004
Herein, we report on (31)P(31)P solution-phase "through-space" nuclear spin-spin coupling constants (J(PP)) from a novel family of organometallic tetraphosphine nickel and palladium complexes. These J(PP) constants were accurately determined through NMR iterative simulation based on the second-order spectra obtained for the compounds. The corresponding solid-state X-ray structures of the complexes were determined, and the "through-space" P.P distances are reported. Due to the blocked conformation of the species in solution, a qualitative and semiquantitative experimental correlation is obtained, which links the geometric parameters and the intensity of the corresponding P.P coupling constan…
Electromagnetic mass difference of pions at low temperature
1999
We compute low temperature corrections to the electromagnetic mass difference of pions in the chiral limit. The computation is done in a model independent way in the framework of chiral perturbation theory, using the background field method and the hard thermal loop approximation. We also generalize at low temperature the sum rule of Das et al. We find that the mass difference between the charged and neutral pions decreases at low temperature $T$ with respect to the T=0 value. This is so in spite of the fact that charged particles always get a thermal correction to their masses of order $\sim eT$, where $e$ is the gauge coupling constant. Our result can be understood as a consequence of the…
Tracking the time-evolution of the electron distribution function in Copper by femtosecond broadband optical spectroscopy
2019
Multitemperature models are nowadays often used to quantify the ultrafast electron-phonon (boson) relaxations and coupling strengths in advanced quantum solids. To test their applicability and limitations, we perform systematic studies of carrier relaxation dynamics in copper, a prototype system for which the two-temperature model (TTM) was initially considered. Using broadband time-resolved optical spectroscopy, we study the time evolution of the electron distribution function, $f(E)$, over a large range of excitation densities. Following intraband optical excitation, $f(E)$ is found to be athermal over several 100 fs, with a substantial part of the absorbed energy already being transferre…