Search results for "Bond length"
showing 10 items of 209 documents
Cholesterol oxidase: ultrahigh-resolution crystal structure and multipolar atom model-based analysis
2015
International audience; Author(s) of this paper may load this reprint on their own web site or institutional repository provided that this cover page is retained. Republication of this article or its storage in electronic databases other than as specified above is not permitted without prior permission in writing from the IUCr. For further information see http://journals.iucr.org/services/authorrights.html Acta Cryst. (2015). D71, 954-968 Zarychta et al. · Cholesterol oxidase research papers 954 http://dx. Examination of protein structure at the subatomic level is required to improve the understanding of enzymatic function. For this purpose, X-ray diffraction data have been collected at 100…
Crystal structure of lactitol (4-O-beta-D-galactopyranosyl-D-glucitol).
1992
Abstract Lacitol, C 12 H 24 O 11 , is monoclinic, space group P 2 1 with cell dimensions a = 7.614(1), b = 10.757(1), c = 9.370(1) A, β = 108.19(1)°, and V = 729.0(1) A 3 ; Z = 2, D x = 1.57 Mg.m −3 , λ(Cu- K α ) = 1.5406 A, μ = 1.166 mm −1 , F (000) = 368, and T = 23°. The structure was solved by direct methods and refined by least-squares calculations to R = 0.048 for 1510 unique observed reflections. There are one intra- and eight inter-molecular hydrogen bonds in the structure. Bond lengths and angles accord well with the mean values of related structures. The galactopyranosyl ring has a chair conformation.
Synyhesis, structure, spectroscopy and redox chemistry of square-planar nickel(II) complexes with tetradentate o-phenylenedioxamidates and related li…
2005
[EN] A series of four-coordinate square-planar nickel(II) complexes of o-phenylenebis(N¿-methyloxamidate) (L1) and related o-phenylene(N¿-methyloxamidate)oxamate (L2) and o-phenylenebis(oxamate) (L3) tetradentate ligands have been synthesized and characterized structurally, spectroscopically and electrochemically. The parent nickel(II)¿L1 complex presents an intense MLCT band in the UV region (¿max = 357 nm) and a distinctive 1 s ¿ 4p CT satellite in the Ni K-edge XANES spectrum (E = 8339.2 eV). These features together with the short Ni¿N(amidate) bond lengths (1.85¿1.93 Å) as revealed by the analysis of the Ni K-edge EXAFS spectrum and confirmed by single-crystal X-ray diffraction are typi…
Calculation of Raman parameters of real-size zigzag (n, 0) single-walled carbon nanotubes using finite-size models
2016
Structural and selected Raman features of pristine single-walled carbon nanotubes (SWCTNs) with diameters from 0.4 to 1.2 nm and total lengths up to 2.15 nm were studied using the density functional theory (DFT) at the UB3LYP/6-31G* level. Models of different lengths (1, 4, 6 and 10 adjacent bamboo-units) of zigzag (n, 0) SWCNTs, for n ranging from 5 to 15, were studied. Highly systematic changes of individual CC bond lengths and angles along the nanotube axis were observed and described for the longest models. Predicted Raman active radial breathing mode (RBM) vibrational frequencies regularly decreased upon increasing the nanotube diameter and only a negligible effect of the tube length w…
Differences between Bond Lengths in Biogenic and Geological Calcite
2010
8 pages; International audience; We used high-resolution neutron powder diffraction to accurately measure the atomic positions and bond lengths in biogenic and geological calcite. A special procedure for data analysis was developed in order to take into account the considerable amounts of magnesium present in all the investigated samples. As a result, in biogenic calcite we found some atomic bonds to have significantly different lengths as compared to those in geological calcite, after the contribution of magnesium is accounted for. The maximum effect (elongation up to 0.7%) was found for the C−O bonds. We also analyzed changes in frequencies and spectral widths of normal vibrations of carb…
Neutron irradiation influence on magnesium aluminium spinel inversion
2002
Abstract Grown by the Verneuil method MgO · nAl2O3 single crystals and natural spinel crystal have been studied using X-ray diffraction and photoluminescence spectra. The fast neutron irradiation of magnesium aluminium spinel leads to the lattice parameter decrease. The bond lengths of Mg–O and Al–O vary with the u-parameter and the lattice parameter. On the other hand, the bond lengths are related with the inversion parameter. Using changes of the lattice parameter during irradiation we have calculated the inversion parameter, which is 15–20%. In the luminescence spectra, the fast neutron radiation (fluence 1016 cm−2) produces an increase in the intensity ratio of the N- to R-lines by 5–20…
Radiation effects on silica-based preforms and optical fibers-II: Coupling ab initio simulations and experiments
2008
International audience; Abstract—Experimental characterization through electron paramagnetic resonance (EPR) and confocal luminescence microscopy (CML) of a Ge-doped glass (preform and fiber) reveals the generation of several point defects by 10 keV X-ray radiation-induced attenuation: GeE', Ge(1), Ge(2), and Ge-ODC. The generation mechanisms of Ge-ODC and charged defects like GeE' centers are studied through ab initio simulation. Our calculations used a 108 atom supercell with a glass composition comparable to the Ge-doped core or to the pure-silica cladding of the canonical sample. The large size of our cell allows us to study the influence of the local environment surrounding the X-ODC d…
Theoretical determination of the geometric and electronic structures of oligorylenes and poli(peri‐naphthalene)
1992
We present a theoretical investigation of the electronic structure of oligorylenes (from perylene to heptarylene, including also the naphthalene molecule) and their corresponding polymer poly(peri‐naphthalene) (PPN) using the nonempirical valence effective (VEH) method. The geometry of the unit cell used to generate the polymer is extrapolated from the PM3‐optimized molecular geometries of the longest oligorylenes. That geometry shows some bond alternation along the perimeter carbon chains and a bond length of ≊1.46 Å is calculated for the peri bonds connecting the naphthalene units. The VEH one‐electron energy level distributions calculated for oligorylenes are used to interpret the experi…
Semi-flexible polymer chains in quasi-one-dimensional confinement: a Monte Carlo study on the square lattice
2013
Single semi-flexible polymer chains are modeled as self-avoiding walks (SAWs) on the square lattice with every 90° kink requiring an energy eb. While for eb = 0 this is the ordinary SAW, varying the parameter qb = exp(−eb/kBT) allows the variation of the effective persistence length p over about two decades. Using the pruned-enriched Rosenbluth method (PERM), chain lengths up to about N = 105 steps can be studied. In previous work it has already been shown that for contour lengths L = Nb (the bond length b is the lattice spacing) of order p a smooth crossover from rods to two-dimensional self-avoiding walks occurs, with radii R ∝ p1/4L3/4, the Gaussian regime predicted by the Kratky–Porod m…
Stretching semiflexible polymer chains: Evidence for the importance of excluded volume effects from Monte Carlo simulation
2011
Semiflexible macromolecules in dilute solution under very good solvent conditions are modeled by self-avoiding walks on the simple cubic lattice ($d=3$ dimensions) and square lattice ($d=2$ dimensions), varying chain stiffness by an energy penalty $\epsilon_b$ for chain bending. In the absence of excluded volume interactions, the persistence length $\ell_p$ of the polymers would then simply be $\ell_p=\ell_b(2d-2)^{-1}q_b^{-1}$ with $q_b= \exp(-\epsilon_b/k_BT)$, the bond length $\ell_b$ being the lattice spacing, and $k_BT$ is the thermal energy. Using Monte Carlo simulations applying the pruned-enriched Rosenbluth method (PERM), both $q_b$ and the chain length $N$ are varied over a wide r…