(15)N NMR Shifts of Eumelanin Building Blocks in Water: A Combined Quantum Mechanics/Statistical Mechanics Approach

Theoretical results for the magnetic shielding of protonated and unprotonated nitrogens of eumelanin building blocks including monomers, dimers, and tetramers in gas phase and water are presented. The magnetic property in water was determined by carrying out Monte Carlo statistical mechanics samplin...

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Detalles Bibliográficos
Autores principales: Assis Oliveira, Leonardo Bruno, L. Fonseca, Tertius, Cabral, Benedito J. C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7465604/
https://www.ncbi.nlm.nih.gov/pubmed/32784827
http://dx.doi.org/10.3390/molecules25163616

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7465604/
https://www.ncbi.nlm.nih.gov/pubmed/32784827
http://dx.doi.org/10.3390/molecules25163616

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