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• W2007003635 abstract "High-resolution nuclear magnetic resonance (NMR) spectroscopy, combined with quantum chemistry, provides detailed information on the electronic and stereochemical structures of macromolecules. This chapter attempts to relate the high-resolution nuclear magnetic shielding data of macromolecules to their electronic structures with the assistance of this approach. The chapter discusses the theoretical aspects of nuclear shielding in macromolecules and the interpretations of nuclear shielding in terms of electronic structures. The tight-binding molecular orbital (MO) calculations offer useful perspectives in interpreting the results of NMR nuclear shieldings in polymers, both in terms of the structure in solid state and in understanding the effect of interchain interactions on nuclear shieldings. The results of molecular orbital calculations on monomeric species are not readily transferable to polymers because of the differences in the electronic structure. Thus, it becomes necessary to consider the basis of molecular orbital calculations on polymers." @default.
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• W2007003635 date "1990-01-01" @default.
• W2007003635 modified "2023-10-18" @default.
• W2007003635 title "NMR Nuclear Shielding and the Electronic Structures of Macromolecules" @default.
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• W2007003635 doi "https://doi.org/10.1016/s0066-4103(08)60256-2" @default.
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