Covalent hydration energies for purine analogs by quantum chemical methods
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- Journal of computational chemistry
دوره 31 4 شماره
صفحات -
تاریخ انتشار 2010