Covalent hydration energies for purine analogs by quantum chemical methods.
In this work, covalent hydration energies for a variety of azanaphthalenes and purine analogs have been calculated using a variety of quantum chemical methods. On the basis of these results, we recommend the CPCM(UA0)-B3LYP/6-31+G(d,p) level for rapid prediction of covalent hydration energies. However, we caution the use of this methodology for computing covalent hydration energies for fluorine-containing compounds.
Wang
Selina C
SC
Department of Chemistry, University of California, Davis, One Shields Avenue, Davis, California 95616, USA.
Beal
Peter A
PA
Tantillo
Dean J
DJ
D003198:Computer Simulation; D005461:Fluorine; D008956:Models, Chemical; D009281:Naphthalenes / Q000737:chemistry; D011687:Purines / Q000737:chemistry*; D011789:Quantum Theory; D014867:Water / Q000737:chemistry
D009281:Naphthalenes; D011687:Purines; D014867:Water; D005461:Fluorine