Triple line identification

Fitting and identification of the methyl ENDOR/TRIPLE lines The hf splittings, corresponding to twice the ENDOR/TRIPLE frequency (Eqs. 1,2) are plotted in Fig. 2. Lines 1,2,3,4 have been fitted with the function given by Eq. 6 with adjustable parameters. As... 

Figure 2.9 Phase diagram for C02, showing solid-gas (S + G, sublimation ), solid-liquid (S + L, fusion ), and liquid-gas (L + G, vaporization ) coexistence lines as PT boundaries of stable solid, liquid, or gaseous phases. The triple point (triangle), critical point (x), and selected 280K isotherm of Fig. 2.8 (circle) are marked for identification. Note that the fusion curve tilts slightly forward (with slope 75 atm K-1) and that the sublimation and vaporization curves meet with slightly discontinuous slopes (angle < 180°) at the triple point. The dotted and dashed half-circle shows two possible paths between a liquid (cross-hair square) and a gas (cross-hair circle) state, one discontinuous (dashed) crossing the coexistence line, the other continuous (dotted) encircling the critical point (see text).

Figure 5.18 Performance of triple-rank correlation method with moment filtering for antamanide. For the two overlapping HR resonances of Pro3 (red (gray in print version)) and Phe5 (black), (C and D) show 2D HSQC and TOCSY (tm 90 ms) strip plots (A and B) show 3D FT strip plots at constant frequency (E and F) show 3R planes before filtering and (G and H) show those after filtering. Peak cross-sections in (C) and (D) demonstrate differential line positions and line widths that permit identification of false peaks in (E) and (F) and their successful suppression in (G) and (H) based on moment filtering. Reprinted with Permission from Bingo et al. [15]. Copyright 2010 American Chemical Society.

The data presented show that at or near room temperature well resolved ENDOR/TRIPLE spectra of D in single crystals can be obtained. The orientation dependence of the spectra, with it rotated in one crystallographic plane (the ab plane) were correlated with the structure of the RC as obtained by X-ray diffraction. This helped in the identification of the ENDOR lines associated with the protons at positions 5a and 5aB of the dimer. Further investigations of the rotation pattern in the two other crystallographic planes should help in assigning the other ENDOR lines to particular protons and to determine their hf tensor components. From their values the position of the protons with respect to n electron system can be obtained [18]. 

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