Beyond 7-Azaindole: Conjugation Effects on Intermolecular Double Hydrogen-Atom Transfer Reactions
| Autor: | Kevin J. Kubarych, Sarah J. Ledford, Barry D. Dunietz, Carlos R. Baiz |
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| Rok vydání: | 2009 |
| Předmět: |
Photosynthetic reaction centre
Indoles Molecular Structure Chemistry Hydrogen bond Intermolecular force Ab initio Hydrogen Bonding Hydrogen atom Electronic structure Photochemistry Tautomer Delocalized electron Models Chemical Quantum Theory Thermodynamics Computer Simulation Physics::Atomic Physics Physical and Theoretical Chemistry Hydrogen |
| Zdroj: | The Journal of Physical Chemistry A. 113:4862-4867 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/jp8098472 |
| Popis: | Conjugation effects on the thermodynamics of ground-state and lowest-singlet excited-state double hydrogen-atom transfer reactions in 7-azaindole and related models are studied with ab initio electronic structure methods. The results indicate that the extended conjugation of the system has a large effect on the relative energies required for hydrogen-atom transfer. The observed energy differences are mainly attributed to stabilization of the tautomer species by enhancing low-energy resonance structures and by allowing for efficient delocalization of excess charge in the reaction center. |
| Databáze: | OpenAIRE |
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