Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Kacper Rzepiela"'
Publikováno v:
Molecules, Vol 27, Iss 23, p 8230 (2022)
The quality of theoretical NMR shieldings calculated at the quantum-chemical level depends on various theoretical aspects, of which the basis set type and size are among the most important factors. Nevertheless, not much information is available on t
Externí odkaz:
https://doaj.org/article/e97a72dfa4e24a14973ed33f0398994c
Publikováno v:
Molecules, Vol 25, Iss 17, p 3931 (2020)
We report on the density functional theory (DFT) modelling of structural, energetic and NMR parameters of uracil and its derivatives (5-halogenouracil (5XU), X = F, Cl, Br and I) in vacuum and in water using the polarizable continuum model (PCM) and
Externí odkaz:
https://doaj.org/article/0e8ceb8ca4014bad84a2ad6d3973e196
Publikováno v:
Structural Chemistry. 32(1):275-283
The problem of aromaticity in heterocyclic rings of uracil and its 5-halogenoderivatives (5XU) was analyzed theoretically by calculating modified harmonic oscillator model of aromaticity (HOMA) for Heterocycle Electron Delocalization (HOMHED), nucleu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5eb47cd17fa4e1ecdec40fc0a7f4c442
https://link.springer.com/article/10.1007/s11224-020-01682-x
https://link.springer.com/article/10.1007/s11224-020-01682-x
Publikováno v:
Molecules
Molecules, Vol 25, Iss 3931, p 3931 (2020)
Volume 25
Issue 17
Molecules, Vol 25, Iss 3931, p 3931 (2020)
Volume 25
Issue 17
We report on the density functional theory (DFT) modelling of structural, energetic and NMR parameters of uracil and its derivatives (5-halogenouracil (5XU), X = F, Cl, Br and I) in vacuum and in water using the polarizable continuum model (PCM) and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e17c9ba1eee5222fe4006833dc398968
http://europepmc.org/articles/PMC7504704
http://europepmc.org/articles/PMC7504704