Search results for "HIF"

Comparison of different theory models and basis sets in the calculation of 13C NMR chemical shifts of natural products.

2004

The influence of the calculation method in mimicking experimental 13C NMR chemical shifts of 15 low-polarity natural products singularly containing 10–20 carbon atoms was investigated by employing different quantum chemistry approaches and basis sets, both in the preliminary geometry optimizations and in the following single-point 13C GIAO calculations of the NMR chemical shifts. The geometries of the involved species were optimized at the PM3, HF, B3LYP and mPW1PW91 levels whereas the 13C NMR parameters were determined at the HF, B3LYP and mPW1PW91 levels. Different combinations of basis sets were also tested. The consistency and efficiency of the considered combinations of geometry optimi…

Four-Component Relativistic DFT Calculations of C-13 Chemical Shifts of Halogenated Natural Substances

2015

We have calculated the (13) C NMR chemical shifts of a large ensemble of halogenated organic molecules (81 molecules for a total of 250 experimental (13) C NMR data at four different levels of theory), ranging from small rigid organic compounds, used to benchmark the performance of various levels of theory, to natural substances of marine origin with conformational degrees of freedom. Carbon atoms bonded to heavy halogen atoms, particularly bromine and iodine, are known to be rather challenging when it comes to the prediction of their chemical shifts by quantum methods, due to relativistic effects. In this paper, we have applied the state-of-the-art four-component relativistic density funct…

Population Properties of Compact Objects from the Second LIGO-Virgo Gravitational-Wave Transient Catalog

2021

Abbott, R., et al. (LIGO and Virgo Collaboration)

Acidity and basicity of primaryN-phenylnitramines: catalytic effect of protons on the nitramine rearrangement

2002

Para-substituted N-phenylnitramines were prepared either by oxidation of diazonium salts or by nitration under alkaline or acidic conditions. Isotopic [15N-NO2] labelling indicated that the bands characteristic of the N-nitro group appear in the 1318–1323 and 1585–1607 cm−1 regions. In the nitrogen NMR spectra, the nitramino group gives two resonances at −193 ± 3 (NH) and −32 ± 3 ppm (NO2). The chemical shifts in proton and carbon NMR spectra are predictable, based on increments and the additivity rule. The spectral data indicate the lack of conjugation between the nitramino group and another substituent bound to the ring. It seems to contradict the well-known fact that substituents strongl…

Noble Gases as Magnetic Probes in Fullerene Chemistry

2016

Since the early 1990s of the previous century, the use of magnetic active noble gas atom to indirectly probe the size and symmetry of fullerene cage has been reviewed. Molecular modeling of nuclear shielding (and chemical shift) using gauge-including atomic orbital (GIAO) approach at several levels of theory, including Hartree–Fock (HF), density functional theory (DFT), and coupled cluster (CC), is discussed. The advantage of using GIAO calculation to predict and closely reproduce experimental 3He and 129Xe NMR spectra is shown.

Baryon Acoustic Oscillations in LRGs

2012

Baryon Acoustic Oscillations (BAO) have been previously detected using correlation functions and power spectra of the galaxy distribution. In this work, we present a new method for the detection of the real-space structures associated with this feature. These baryon acoustic structures are spherical shells with a relatively small density contrast, surrounding high density central regions. We design a specific wavelet adapted to the search for shells, and exploit the physics of the process by making use of two different mass tracers, introducing a specific statistic to detect the BAO features. We apply our method to the detection of BAO in a galaxy sample drawn from the Sloan Digital Sky Sur…

REFLEX galaxies redshifts

2009

We present the final data from the spectroscopic survey of the ROSAT-ESO Flux-Limited X-ray (REFLEX) catalogue of galaxy clusters. The REFLEX survey covers 4.24 steradians (34% of the entire sky) below a declination +2.50{deg} and at high galactic latitude (|b|<20{deg}). The full survey includes 447 galaxy clusters with a median redshift of 0.08 and is better than 90% complete to a limiting flux of f_X_=3x10^-12^ergs/s/cm^2^ (3fW/m^2^, 0.1 to 2.4keV), representing the largest statistically homogeneous sample of clusters to date drawn from the ROSAT All-Sky Survey (RASS). Here we describe the details of the spectroscopic observations carried out at the ESO 1.5m, 2.2m and 3.6m telescopes, the…

The use of different style variants and style shifting and their functions in the speech of an EFL teacher

2008

Measurement of nonlinear and chromatic dispersion parameters of optical fibers using modulation instability

2006

International audience; We present a simple method for the measurement of Kerr, second- and third-order dispersion coefficients in optical fibers using power and dispersion dependences of modulation instability near the zero-dispersion wavelength. We also complete the analysis by the accurate determination of the zero-dispersion wavelength of the fiber using the phase-matched four wave mixing process which occurs near this specific wavelength.

Simultaneous polarization attraction and Raman amplification of a light beam in optical fibers

2012

International audience; In this paper, we demonstrate that it is possible to combine both Raman amplification and polarization attraction of a signal wave in a single optical fiber by means of a counterpropagating scheme. Experiments were performed near 1550 nm in a continuous wave regime and by means of a 10 Gbit ∕ s return-to-zero signal injected in a 20 kmlong low polarization mode dispersion optical fiber. Complete repolarization and 6.7 dB amplification of the signal wave was achieved by injecting a 850 mW, 1480 nm counterpropagating polarized pump wave.