Theoretical Study of Proton Tunneling in the Imidazole–Imidazolium Complex

[Image: see text] Proton tunneling in the hydrogen-bonded imidazole–imidazolium complex ion has been studied theoretically. Ab initio CASSCF/6-311++G(d,p) calculations concerning geometry optimization and vibrational frequencies have been carried out for equilibrium and transition state structures o...

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Detalles Bibliográficos
Autores principales: Boda, Łukasz, Boczar, Marek, Wójcik, Marek J., Nakajima, Takahito
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8389990/
https://www.ncbi.nlm.nih.gov/pubmed/34350765
http://dx.doi.org/10.1021/acs.jpca.1c02972

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8389990/
https://www.ncbi.nlm.nih.gov/pubmed/34350765
http://dx.doi.org/10.1021/acs.jpca.1c02972

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