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Chemical Reactivity as Described by Quantum Chemical Methods

✍ Scribed by P. Geerlings; F. De Proft

Publisher
John Wiley and Sons
Year
2010
Weight
24 KB
Volume
33
Category
Article
ISSN
0931-7597

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✦ Synopsis

Abstract

For Abstract see ChemInform Abstract in Full Text.

πŸ“œ SIMILAR VOLUMES

Covalent hydration energies for purine a
Covalent hydration energies for purine analogs by quantum chemical methods
✍ Selina C. Wang; Peter A. Beal; Dean J. Tantillo πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 146 KB

## 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 en

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AM1 and PM3 semiempirical calculations are reported for the solvent effects on the tautomeric equilibria of 2-pyridonel2-hydroxypyridine and 4-pyridone/4-hydroxypyridine in the gas phase and solution. The solvent effects on the tautomeric equilibria were investigated by self-consistent reaction fiel