✦ LIBER ✦
Covalent hydration energies for purine analogs by quantum chemical methods
✍ Scribed by Selina C. Wang; Peter A. Beal; Dean J. Tantillo
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 146 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
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. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010