Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Shaimaa F. Gad"'
Publikováno v:
Heliyon, Vol 9, Iss 10, Pp e20542- (2023)
This work uses ab-initio CBS-QB3 and density functional theory (B3LYP) to analyze the structure, stability, and aromaticity of all isosteric nitrogen-boron pyrroles. The mono-NB unit substituted group of the isosteric NB pyrrole has four isosteres, w
Externí odkaz:
https://doaj.org/article/436cdd2d223a48a8b3c1f7fa93938847
Publikováno v:
Structural Chemistry. 31:319-328
In this paper, we suggest a computational scheme for the theoretical estimation of gas-phase acidity and basicity of azulene-based uracil analogue. The proton affinities (PAs) of the two oxygen and of the two nitrogen atoms and the deprotonation ener
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b70d1c3bf1858b21d7d418d51cdda1f9
https://doi.org/10.1007/s11224-019-01408-8
https://doi.org/10.1007/s11224-019-01408-8
Publikováno v:
Journal of Molecular Structure. 1182:271-282
In this work, ab initio CBS-QB3 procedures were used to study structure and stability of possible tautomers and rotamers of azulene-based uracil analogue (AZU) in the gas phase and in water. Similar to uracil (U), the di–keto form of the new system
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e8b87121f2473d7ba1299be9d52c65b3
https://doi.org/10.1016/j.molstruc.2019.01.020
https://doi.org/10.1016/j.molstruc.2019.01.020