MNDO study of the tautomers of nucleic bases: Part I. Uracil, thymine and cytosine
✍ Scribed by Andrzej Buda; Andrzej Syguła
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 643 KB
- Volume
- 92
- Category
- Article
- ISSN
- 0022-2860
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📜 SIMILAR VOLUMES
Gradient-corrected density functional computations with triplezeta-type basis sets were performed to determine the preferred protonation site and the absolute gas-phase proton affinities of the most stable tautomer of the Ž . Ž . Ž . Ž . DNA bases thymine T , cytosine C , adenine A , and guanine G .
A semiempirical MNDO method was used in calculations on monosubstituted neutral and cationic compounds of the ICH,-CO-R] type with a wide range of substituents (R = H, F, (3, CH, , NH, , OH, OCH, , NHCH, , CH=CH,). The results obtained are interpreted with respect to the effect of the individual sub
## MNDO calculations of [C3H ,0]+' predict the parallel existence of both structures of radical cations of acetone (1) and propen-2-01 (2) in electron ionization spectra. The calculated heats of formation of 1+' (A@"Do = 783.2 kJ mol-' and of 2" (AflNDo = 649.8 kJ mol-') are in very good agreement