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** Free radical reactivity, comparison with theoretical calculations **

The necessary steps for data reduction from raw data to comparison with theoretically calculated wavefunctions. In the left hand site are the corrections for absolute studies measurements, in the right hand site for comparative studies. In the first case the (q) is reduced [Pg.368]

In order to increase the experimental benchmarks available for comparison with theoretical calculation, Mcllroy et al., determined the singlet triplet energy splitting in a diaminosubstituted nitrenium ion, 1,3-dimethylbenzotriazolium ion 37 (Fig. 13.22). This species can be viewed a nitrenium ion by virtue of mesomer 37a, which places a positive charge on the central nitrogen. Because this species [Pg.610]

Graph 1. Hydrogen capacity for Pt-MnCb (bar of black check on white background) in comparison with theoretically calculated amount of gas adsorbed by Pt (plain bar) and support (bar with white diamonds on black background). [Pg.57]

Fig. 59.—Differential weight distribution for poly-(methyl methacrylate), as deduced from curve in Fig. 58, in comparison with theoretically calculated curve. (Baxendale, Bywater, and Evans. ) |

Figure 23.2. (a) Dependence of the band gap of nc-Si determined from the onset of the PL excitation spectra (shown in (b)) in comparison with theoretical calculations and the position of the maximum of the "red" PL from nc-Si/SiOj. [Pg.311]

E. Biemont Radiative properties of neutral germanirun obtained from excited state lifetime and branching ratio measurements and comparison with theoretical calculations. Phys. Rev. A 60, 198 (1999) [Pg.519]

L.B. Knight et al., Laser vaporization generation of the SiB and SiAl radicals for matrix isolation electron spin resonance studies comparison with theoretical calculations and assignment of their electronic ground states as X 4Z. J. Chem. Phys. 98, 6749-6757 [Pg.180]

Quahtative information on the structme of the colored corrinoids in solution can be extracted rapidly from UV/Vis and CD spectra most of the spectroscopic features can be rationalized nowadays by comparison with theoretically calculated spectra. For more precise constitutional information, some of the newly developed methods of mass spectrometry allow the analysis even of the involatile Bi2-derivatives. Modem one-and two-dimensional proton, carbon, nitrogen, and phosphoms NMR spectroscopy has proven a powerful instrument for the delineation of the stmcture of diamagnetic cobalt-corrins in solution. ESR-spectroscopy has given important information on paramagnetic corrinoid Co"-complexes, whether in frozen solutions or bound in corrinoid enzymes. X-ray adsorption fine spectroscopy (EXAFS) spectroscopy and vibrational (IR and Raman) spectroscopy are other spectroscopic techniques used more frequently now in the B12 field. [Pg.801]

Fig. 10. Concentration dependence of the diffusion coefficient of Dye I in Nylon 6 determined from diffusion profiles (film-roll method), in comparison with theoretical calculations from Eq. (25) with DT2 = 1.5 x lO-10 cm2/s and DT2/DX] =0.7 (full line) 82-84>. The individual contributions of the first and second terms of Eq. (25) are shown by the broken lines A and B respectively |

It is probably worth emphasizing that serial correlations among time correlation functions computed in molecular dynamics calculations are commonly present and should be taken into account when making comparisons with theoretical calculations and with other similar calculational results. [Pg.22]

Furthermore, comparison between theory and experiment for the equilibrium geometries of the complexes (shown for n = 1 — 3 in Fig. 5.2) and vibrational redshifts provide critical tests of theoretical potentials. Furthermore, the spectroscopic data implicitly include the effects of nonpairwise interactions, and comparison with theoretical calculations using accurate pairwise potentials permits the quantitative determination of their sign and magnitude. [Pg.243]

An example of a more recent experiment is the smdy of hyperfine structure of highly excited levels of neutral copper atoms, which yielded the magnetic-dipole and electric-quadmpole interaction constants. The experimental results allowed a comparison with theoretical calculations based on multiconfiguration Hartree-Fock methods [858]. Measurements of lifetimes [859] and of state multipoles using level-crossing techniques can be found in [860]. [Pg.380]

FIGU RE 5.9 Two-color ladder-type optical-optical double-resonance PA spectra via the Og (4p3/2) v = Q,J = 2 level. The panels show the spectra just below the 4s--bos asymptote (top), the 44 -F 5d asymptote (middle) and the 4s + 6d asymptote (bottom). Comparison with theoretical calculations suggests that the absolute vibrational quantum numbering is as shown, with u = 0 [22]. (From Normand, B. and Stwalley, W.C., J. Chem. Phys., 121, 285, 2004. With permission.) [Pg.179]

** Free radical reactivity, comparison with theoretical calculations **

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