The concerted mechanism of photo-induced biprotonic transfer in 7-azaindole dimers: Structure, quantum-theoretical analysis, and simultaneity principles

Six stable dimer models for 7-azaindole (including the classic C(2h) doubly hydrogen-bonded, coplanar, centrosymmetric dimer) are considered to be observable in adiabatic nozzle jet molecular beams. They are analyzed by hybrid density functional theory (DFT), the MP2 ab initio method for the ground...

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Detalhes bibliográficos

Publicado no:	Proc Natl Acad Sci U S A
Principais autores:	Catalán, Javier, Pérez, Pilar, del Valle, Juan Carlos, de Paz, J. L. G., Kasha, Michael
Formato:	Artigo
Idioma:	Inglês
Publicado em:	National Academy of Sciences 2002
Assuntos:	Physical Sciences
Acesso em linha:	https://ncbi.nlm.nih.govhttps://pmc.ncbi.nlm.nih.gov/articles/PMC122855/ https://ncbi.nlm.nih.govhttps://pubmed.ncbi.nlm.nih.gov/11983883/ https://ncbi.nlm.nih.govhttps://doi.org/10.1073/pnas.052703899
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