Accurate calculations of the relative energies of the tautomers of cytosine and guanine
✍ Scribed by IanR. Gould; IanH. Hillier
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 119 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0263-7855
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📜 SIMILAR VOLUMES
The i.r. spectral studies ofcytosine and its d,-deuterated derivative isolated in Ar and Ne matrices are reported. The amino-hydroxy and the amino-ox0 tautomeric forms dominate in matrices. Separation of the i.r. spectra of the two tautomers was based on observation of spectral changes following U.V
The harmonic frequencies, IR intensities and the potential energy distributions of the vibrational modes of the keto and enol tautomers of guanine are calculated at the Hartree-Fock 6-31G\*\* level. The results are compared with the experimental spectra obtained in an argon low temperature matrix. E
## Abstract __A complete scan of the potential and free‐energy surfaces of monohydrated and dihydrated guanine⋅⋅⋅cytosine and 9‐methylguanine⋅⋅⋅1‐methylcytosine base pairs was realized by the molecular dynamics/quenching technique using the force field of Cornell et al. implemented in the AMBER7 pr