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pro vyhledávání: '"NMR-DKH"'
Akademický článek
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Akademický článek
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Publikováno v:
Magnetochemistry, Vol 7, Iss 11, p 148 (2021)
Pt(0) complexes have been widely used as catalysts for important reactions, such as the hydrosilylation of olefins. In this context, nuclear magnetic resonance (NMR) spectroscopy plays an important role in characterising of new structures and elucida
Externí odkaz:
https://doaj.org/article/df439ef04f8f4324811360b6522c9bba
Publikováno v:
Repositório Institucional da UFJF
Universidade Federal de Juiz de Fora (UFJF)
instacron:UFJF
Universidade Federal de Juiz de Fora (UFJF)
instacron:UFJF
A Ressonância Magnética Nuclear é uma técnica amplamente utilizada e tem um papel fundamental em diferentes áreas, especialmente na elucidação de mecanismos reacionais e desenvolvimento de novos fármacos. Neste contexto, o uso de métodos de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______3056::6d730b967b62ce8d22cca90404ca2eb9
https://repositorio.ufjf.br/jspui/handle/ufjf/11549
https://repositorio.ufjf.br/jspui/handle/ufjf/11549
Autor:
Joyce H. C. e Silva, Diego Paschoal
Publikováno v:
Anais do VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular.
Nuclear magnetic resonance (NMR) spectroscopy has played an important role in the discovery and design of new drugs with antitumor potential and the Pt-195 NMR has a fundamental role since the Pt-195 nucleus is very sensitive to the nature of the lig
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3c1a99962b57e86dff8d24ae2e20e28d
https://doi.org/10.21826/viiiseedmol2020184
https://doi.org/10.21826/viiiseedmol2020184
Publikováno v:
Anais do VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular.
The cobalt-59 nucleus is an NMR active nucleus with the nuclear spin I = 7/2 and has a natural abundance of 100 %. It is an important nucleus because it has ease of detectable NMR signals both liquid and solid-state. The Co-59 NMR chemical shift rang
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::702d5c2f529e93e3587d06a53b4a1a6f
https://doi.org/10.21826/viiiseedmol2020179
https://doi.org/10.21826/viiiseedmol2020179
Publikováno v:
Magnetochemistry, Vol 7, Iss 148, p 148 (2021)
Magnetochemistry; Volume 7; Issue 11; Pages: 148
Magnetochemistry; Volume 7; Issue 11; Pages: 148
Pt(0) complexes have been widely used as catalysts for important reactions, such as the hydrosilylation of olefins. In this context, nuclear magnetic resonance (NMR) spectroscopy plays an important role in characterising of new structures and elucida
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::67b41bb2fab7576bec9499160c0313b9
https://doi.org/10.3390/magnetochemistry7110148
https://doi.org/10.3390/magnetochemistry7110148
Autor:
Matheus G. R. Gomes, Andréa L. F. De Souza, Hélio F. Dos Santos, Wagner B. De Almeida, Diego F. S. Paschoal
Publikováno v:
Magnetochemistry, Vol 9, Iss 7, p 172 (2023)
In the present study, we benchmark computational protocols for predicting Co-59 NMR chemical shift. Quantum mechanical calculations based on density functional theory were used, in conjunction with our NMR-DKH basis sets for all atoms, including Co,
Externí odkaz:
https://doaj.org/article/482fe353de94488081475571bcb5e15c
Publikováno v:
Magnetochemistry; Nov2021, Vol. 7 Issue 11, p1-10, 10p
Autor:
Paschoal, Matheus G. R. Gomes, Andréa L. F. De Souza, Hélio F. Dos Santos, Wagner B. De Almeida, Diego F. S.
Publikováno v:
Magnetochemistry; Volume 9; Issue 7; Pages: 172
In the present study, we benchmark computational protocols for predicting Co-59 NMR chemical shift. Quantum mechanical calculations based on density functional theory were used, in conjunction with our NMR-DKH basis sets for all atoms, including Co,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=multidiscipl::bd69a8e5ad4cebd8e54b6637b34a8ed2