Fragment American Chemical

Fragments used to derive and evaluate parameters for the ketoamide functionality in FK506. (Figure m from J Pranata and PV L Jorgensen 1991. Computational Studies on FK506 Conformational Search and ular Dynamics Simulations in Water. The Journal of the American Chemical Society 113 9483-9493.)... 

Scheme 1. (a) Formation of a fragment with m/z = 247 from a covalent bond between y-GPS and DBA dimer, (b) Final structure of the cation with mjz = 247. Reproduced by permission of the American Chemical Society from Ref. [55]. 

Advances in Chemistry Series was founded in 1949 by the American Chemical Society as an outlet for symposia and collections of data in special areas of topical interest that could not be accommodated in the Society s journals. It provides a medium for symposia that would otherwise be fragmented, their papers distributed among several journals or not published at all. Papers are refereed critically according to ACS editorial standards and receive the careful attention and processing characteristic of ACS publications. Papers published in Advances in Chemistry Series are original contributions not published elsewhere in whole or major part and include reports of research as well as reviews since symposia may embrace both types of presentation. 

Figure 5.30 Product-ion MS-MS spectra from m/z 1470 from each of the four components indicated in Figure 5.29 with structures deduced from the fragment ions produced. Reprinted with permission from Thomsson, K. A., Karlsson, H. and Hansson, G. C., Anal. Chem., 72, 4543-4549 (2000). Copyright (2000) American Chemical Society.

Scheme 27 Trimethyl phosphite as alkoxyl radical scavenger to characterize C-0 vs C-C fragmentation for oxyranylcarbinyl radicals. Reprinted with permission from [64]. Copyright 2003 American Chemical Society...

Paterson, I., Florence, G.J., Gerlach, K., Scott, J.P., Sereinig, N. (2001) A Practical Synthesis of (-F)-Discodermolide and Analogues Fragment Union by Complex Aldol Reactions. Journal of the American Chemical Society, 123, 9535-9544. 

Figure 2-12. (A) Overlay of the initially optimized 4req structure (white) with the TS structure (dark grey). The displayed atoms include the QM part and fragments of the MCA substrate (treated by MM). (B) Energy profile and stationary points for homolysis of the Co—C5 bond in MCM calculated using the 4req model (Adapted from Kwiecien et al. [29]. Reprinted with permission. Copyright 2006 American Chemical Society.)...

FIGURE 3.4. Reactant and products potential energy curves for the reductive cleavage of the R—X bond. For the product curves, dotted line no interaction between fragments, solid line finite interaction (DP) between fragments. Adapted from Figure 5 of reference 13a, with permission from the American Chemical Society. 

FIGURE 3.7. Correlation between the experimental interaction energies in the fragment clusters in DMF and the radii of the halide ions leaving (a) or the interaction energies calculated in the gas phase (b). Adapted from Figure 5 of reference 14, with permission from the American Chemical Society. 

FIGURE 3.19. Correlation between the fragmentation rate constant (in s-1) and the standard potential and the fragmentation standard free energy (in V vs. SCE) (top) and activationdriving force relationship (free enthalpies in eV) (bottom) for aryl chloride anion radicals. Data from Table 33. Adapted from Figure 3 of reference 30, with permission from the American Chemical Society. 

Fig. 2.6.13. Fragmentation behaviour of the acidic NPEO metabolites (CNPEC) (A) ESI— LC-MS(+) of underivatised compound and (M) di-methyl ester of HOOC(CH2)6-C6H4-0-(CH2CH20)C00H Source CID conditions, see Ref. [21]. Reprinted with permission from Ref. [21] 1998 by American Chemical Society.

Fig. 2.6.14. MS-MS fragmentation patterns of some CAEC (NI mode) (a) CA9PE2C, (b) CA5PE2C, and (c) CA5PE1C. The exact branching of the alkyl chain is unknown the alkyl isomer structures shown are chosen arbitrarily. Reprinted with permission from Ref. [33] 2001 American Chemical Society.

Fig. 6.19. Energetics of the isomerization and fragmentation pathways of [C4H9] ions. Heat of formations are in kJ moF. Redrawn from Ref. [79] with permission. American Chemical Society, 1977.

Fig. 22. Electron density contour maps of the three frontier orbitals of electron-deficient M(it-C5Hs)2 fragments. The plots represent a section through the yz plane. [Reproduced from Lauher and Hoffmann (134), by permission of the American Chemical Society.]...

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