Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Grażyna Karpińska"'
Publikováno v:
ACS Omega, Vol 5, Iss 16, Pp 9477-9490 (2020)
Externí odkaz:
https://doaj.org/article/d8d3d4e5e65147af8a68a92c53b53f93
Publikováno v:
International Journal of Molecular Sciences, Vol 22, Iss 13, p 6936 (2021)
In 30 monosubstituted benzene cation radicals, studied at the ωB97XD/aug-cc-pVTZ level, the phenyl rings usually adopt a compressed form, but a differently compressed form—equivalent to an elongated one—may coexist. The computational and literat
Externí odkaz:
https://doaj.org/article/869c9eca42444416966b53c720b41525
Autor:
Grażyna Karpińska, Jan Cz. Dobrowolski
Publikováno v:
ACS Omega, Vol 5, Iss 16, Pp 9477-9490 (2020)
ACS Omega
ACS Omega
The structure of 30 monosubstituted benzenes in the first excited triplet T1 state was optimized with both unrestricted (U) and restricted open shell (RO) approximations combined with the ωB97XD/aug-cc-pVTZ basis method. The substituents exhibited d
Autor:
Grażyna Karpińska
Publikováno v:
Kultura i Społeczeństwo. 63:125-131
Publikováno v:
International Journal of Molecular Sciences
Volume 22
Issue 13
International Journal of Molecular Sciences, Vol 22, Iss 6936, p 6936 (2021)
Volume 22
Issue 13
International Journal of Molecular Sciences, Vol 22, Iss 6936, p 6936 (2021)
In 30 monosubstituted benzene cation radicals, studied at the ωB97XD/aug-cc-pVTZ level, the phenyl rings usually adopt a compressed form, but a differently compressed form—equivalent to an elongated one—may coexist. The computational and literat
Publikováno v:
The Journal of Physical Chemistry A. 122:4609-4621
sEDA, pEDA, and cSAR descriptors of the substituent effect were determined for >30 monosubstituted benzenes in the first excited singlet S1 state at the LC-ωB97XD/aug-cc-pVTZ level. It was found that in the S1 state, the σ- and π-valence electrons
Autor:
Jan Cz. Dobrowolski, Grażyna Karpińska
Publikováno v:
Computational and Theoretical Chemistry. 1067:158-163
We calculated multiple series of chromones 6- and 7-substituted in the benzene ring with substituents of different σ- and π-electron donor–acceptor properties at the B3LYP/aug-cc-pVTZ level. For two kinds of substitutions, we found and analyzed t
Autor:
Grażyna Karpińska
From the cultural point of view, the space of a cemetery is an unfinished artefact; it undergoes constant transformations both as a material and as a non-material construct. It functions as a palimpsest whose space is created and adjusted by the pass
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b4009adacc208577eb9ffbeb031e6475
https://hdl.handle.net/11089/23201
https://hdl.handle.net/11089/23201
Autor:
Jan Cz. Dobrowolski, Grażyna Karpińska
Publikováno v:
Computational & Theoretical Chemistry
Graphical abstract Highlights ► Oxadiazolone, oxadiazolthione, thiadiazolone, thiadiazolthione isomers were studied. ► For each constitutional isomer five tautomers conserving five-membered ring were considered. ► The chalcogen atom in the ring
Publikováno v:
Computational and Theoretical Chemistry. 993:13-19
Tautomerism, aromaticity, and electron density at ring critical points of substituted benzodiazepinones, composed of condensed 6- and 7-membered rings (7-substituted 1,3-dihydro-benzo[e][1,4]diazepin-2-ones), were studied at the B3LYP/6-31G ∗∗ le