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85031132127
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15 However its main basis is the division of space around the carbonyl group into eight regions (octants) and each atom (or group of atoms) of the molecule is assumed to induce a contribution to the observed CD, whose sign is determined by the octant in which the atom lies. In most theoretical approaches the CO chromophore is treated with no strict previous assumptions about the rest of the molecule (except its chirality). For the C=O group of esters, the n→π* transition is shifted to higher energies, in a region where other bands are also present. The molecular structure of compound 4, bearing a carboxylate chromophore, is known (Fig. 1) and we applied the same sector rules, considering the position of the groups in space
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15 However its main basis is the division of space around the carbonyl group into eight regions (octants) and each atom (or group of atoms) of the molecule is assumed to induce a contribution to the observed CD, whose sign is determined by the octant in which the atom lies. In most theoretical approaches the CO chromophore is treated with no strict previous assumptions about the rest of the molecule (except its chirality). For the C=O group of esters, the n→π* transition is shifted to higher energies, in a region where other bands are also present. The molecular structure of compound 4, bearing a carboxylate chromophore, is known (Fig. 1) and we applied the same sector rules, considering the position of the groups in space.
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29
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0003546552
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Circular Dichroism
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Nakanishi, K.; Berova, N.; Woody, R. W., Eds.; The octant rule; VCH: New York; Chapter 10
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Lightner, D.A.1
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