First-order correlation orbitals are generated for different tautomeric forms of the 5-fluorocytosine molecule and used to perform coupled-cluster calculations. It is determined that the population of the most stable hydroxy-amino tautomer should out-number that of the next most stable keto-amino form by a factor of 2500 in the gas phase at room temperature.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry