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• W1489596064 abstract "The quantum mechanical PCILO method has been used for the determination of the conformational properties of 2′,3′- and 3′,5′-cyclic nucleotides. For the 2′,3′-compounds the calculations indicate an appreciable probability of both the gg and gt conformers about the exocyclic C(4′)–C(5′) bond with perhaps a predominance of gt for pyrimidines and gg for purines. The pyrimidine 2′,3′-cyclic nucleotides should also show a preference for a syn arrangement about the glycosyl bond, while the purine derivatives have a global minimum at χCN = 270 °, at the borderline between syn and anti conformers. In the 3′,5′-compounds, the conformation about the exocyclic C(4′)–C(5′) bond is tg. The pyrimidine 3′,5′-cyclic nucleotides should show a strong preference for the anti conformation about the glycosyl bond. The corresponding purine compounds exhibit a global energy minimum at χCN = 270 ° and a local one at 90 °, both thus at the borderline between syn and anti conformers, the first of which seems, however, to be more favorable for the syn conformations χCN < 270 °) and the other for the anti ones (χCN < 90 °). The available experimental data from crystallographic and solution studies agree with these principal conclusions." @default.
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• W1489596064 date "1973-12-01" @default.
• W1489596064 modified "2023-09-27" @default.
• W1489596064 title "Molecular orbital calculations on the conformation of nucleic acids and their constituents" @default.
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• W1489596064 doi "https://doi.org/10.1016/0005-2787(73)90429-2" @default.
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