Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 113, Issue 11, Pages 2233-2235Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp811007j
Keywords
-
Funding
- Royal Society for support
- Royal Society
- University Research Fellowship scheme
- EaSt-CHEM
Ask authors/readers for more resources
Density functional theory calculations on the canonical (keto) and rare (enol) tautomeric forms of uracil and 5-bromouracil in a cluster consisting of 50 water molecules are presented. The keto form of uracil is favored over the enol tautomer in both the gas phase and solution. However, the presence of the water cluster reverses the tautomeric preference of 5-bromouracil, rendering the rare tautomeric form to be preferred over the canonical form in aqueous solution. This effect is, to a large extent, due to the more favorable water-water interactions in the cluster around 5-bromouracil and can therefore only be obtained by including explicit water-water interactions in the calculations.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available