title: Covalent hydration energies for purine analogs by quantum chemical methods.
abstract: 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.
authors: Department of Chemistry, University of California, Davis, One Shields Avenue, Davis, California 95616, USA.
authors: Selina C
authors: SC
authors: Wang
authors: Peter A
authors: PA
authors: Beal
authors: Dean J
authors: DJ
authors: Tantillo
mesh_terms: D003198:Computer Simulation; D005461:Fluorine; D008956:Models, Chemical; D009281:Naphthalenes / Q000737:chemistry; D011687:Purines / Q000737:chemistry*; D011789:Quantum Theory; D014867:Water / Q000737:chemistry
chemical_list: D009281:Naphthalenes; D011687:Purines; D014867:Water; D005461:Fluorine