Ab initio study of the intramolecular proton transfer in dihydroxyanthraquinones
✍ Scribed by M.L Ferreiro; J Rodrı́guez-Otero
- Book ID
- 114141386
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 392 KB
- Volume
- 542
- Category
- Article
- ISSN
- 0166-1280
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The results of an ab initio post-Hartree᎐Fock study of the molecular structures, relative stabilities, and mechanisms of intermolecular proton transfer in isolated and monohydrated cytosine complexes are reported. The geometries of the local minima and transition states were optimized without symmet
The proton-transfer barriers along the intramolecular hydrogen bond in a series of substituted salicylaldehyde anils were calculated using the AM1 SCF semiempirical method. The reliability of this method for the calculation of proton-transfer barriers was analyzed by the comparison of AM1 barriers f