Zobrazeno 1 - 10
of 313
pro vyhledávání: '"Tadeusz M. Krygowski"'
Publikováno v:
ACS Omega, Vol 5, Iss 20, Pp 11570-11577 (2020)
Externí odkaz:
https://doaj.org/article/a725617a9c804fa9a261463bc26e7ab1
Influence of the Solvent on the Stability of Aminopurine Tautomers and Properties of the Amino Group
Publikováno v:
Molecules, Vol 28, Iss 7, p 2993 (2023)
Amino derivatives of purine (2-, 6-, 8-, and N-NH2) have found many applications in biochemistry. This paper presents the results of a systematic computational study of the substituent and solvent effects in these systems. The issues considered are t
Externí odkaz:
https://doaj.org/article/87ff0bb1ca234f20aa9a3d7328083f3c
Publikováno v:
Molecules, Vol 27, Iss 21, p 7240 (2022)
The influence of solvents on intramolecular interactions in 5- or 6-substituted nitro and amino derivatives of six tautomeric forms of uracil was investigated. For this purpose, the density functional theory (B97-D3/aug-cc-pVDZ) calculations were per
Externí odkaz:
https://doaj.org/article/fc1612dbf75e4aefbcdddfd931339c05
Publikováno v:
Sci, Vol 4, Iss 2, p 24 (2022)
Aromaticity, a very important term in organic chemistry, has never been defined unambiguously. Various ways to describe it come from different phenomena that have been experimentally observed. The most important examples related to some theoretical c
Externí odkaz:
https://doaj.org/article/495def7d4d43449aaca5f91afd6d658a
Publikováno v:
Symmetry, Vol 14, Iss 1, p 145 (2022)
Substituted heterocyclic arenes play important roles in biochemistry, catalysis, and in the design of functional materials. Exemplary six-membered heteroaromatic molecules, that differ from benzene by inclusion of one heteroatom, are pyridine, phosph
Externí odkaz:
https://doaj.org/article/d45b15fc7dc94ca28ea985d42b943794
Publikováno v:
Molecules, Vol 26, Iss 21, p 6543 (2021)
Variously substituted N-heterocyclic compounds are widespread across bio- and medicinal chemistry. The work aims to computationally evaluate the influence of the type of N-heterocyclic compound and the substitution position on the properties of three
Externí odkaz:
https://doaj.org/article/18e6c9bed2a74d999e2b205b38721773
Publikováno v:
Symmetry, Vol 13, Iss 7, p 1223 (2021)
The solvent effect on the stability and electron-accepting properties (EA) of the nitro group attached to the C2, C6, or C8 position of nitropurine NH tautomers is investigated. For this purpose, the density functional theory (DFT) and the polarizabl
Externí odkaz:
https://doaj.org/article/f455def30d4547ca9c53426b3baee28c
Autor:
Halina Szatylowicz, Anna Jezuita, Tomasz Siodła, Konstantin S. Varaksin, Mateusz A. Domanski, Krzysztof Ejsmont, Tadeusz M. Krygowski
Publikováno v:
ACS Omega, Vol 2, Iss 10, Pp 7163-7171 (2017)
Externí odkaz:
https://doaj.org/article/9db24a2fc2e041328bfbe4eb8fe7614f
Publikováno v:
ACS Omega, Vol 2, Iss 5, Pp 1746-1749 (2017)
Externí odkaz:
https://doaj.org/article/b44aab4fab294ea880b47b9b4a3b6f18
Publikováno v:
Molecules, Vol 25, Iss 16, p 3688 (2020)
The electronic structure of substituted molecules is governed, to a significant extent, by the substituent effect (SE). In this paper, SEs in selected nucleic acid base pairs (Watson-Crick, Hoogsteen, adenine-adenine) are analyzed, with special empha
Externí odkaz:
https://doaj.org/article/8ffa2edb3be444598016062ba8b561a4