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Due to the fact its inception in 1945, this serial has supplied severe and integrating articles written by way of study experts that combine business, analytical, and technological points of biochemistry, natural chemistry, and instrumentation method within the research of carbohydrates. The articles offer a definitive interpretation of the present prestige and destiny developments in carbohydrate chemistry and biochemistry.
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Additional info for Advances in Carbohydrate Chemistry and Biochemistry, Vol. 62
36) and (39). 62 Improved Karplus equations have been developed for 3JC-1,H-4 in aldopentofuranosides90 by extension of the Haasnoot–Altona equation for 3JHCCH, to 3JHCOC. DFT calculations were performed for the eight methyl aldopentofuranosides using the GAUSSIAN98 program in the gas phase at the B3LYP/6–31G* level, thus generating 30 conformers for each structure. 3JC-1,H-4 values were then calculated for each optimized geometry by using the DEMON-KS program augmented by the DEMON-NMR code. These calculations furnished a data set of 240 3JC-1,H-4 values comprised of 120 with the a configuration, and 120 with the b configuration.
56 The cos3’ and cos2 2’ terms represent testing of logical extensions of the series of terms in the original Karplus equation [Eq. (2)], and in Eq. (18), the angle yi subtended by the electronegative substituent with respect to a coupled proton has been parametrized separately from the HCCH dihedral angle ’, or the cos (’ þ 120 ) and cos (’ À 120 ) terms used in other studies. As is evident in Eq. (18), combinations containing both ’ and yi were also tested for the electronegativity terms, and the orientation of the b-part of the a-substituent to a coupled proton is described by a new torsion angle, c.
18), the angle yi subtended by the electronegative substituent with respect to a coupled proton has been parametrized separately from the HCCH dihedral angle ’, or the cos (’ þ 120 ) and cos (’ À 120 ) terms used in other studies. As is evident in Eq. (18), combinations containing both ’ and yi were also tested for the electronegativity terms, and the orientation of the b-part of the a-substituent to a coupled proton is described by a new torsion angle, c. The H term in Eq. (18) represents an average deviation of the C–C–H bond angles from the tetrahedral angle, and the Barfield transmission effect, which reflects the proximity effect of non-bonded substituent atoms to the coupled protons, is characterized by the LrÀ4 term.