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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| 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 |