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pro vyhledávání: '"Sławomir J. Grabowski"'
Autor:
Sławomir J. Grabowski
Publikováno v:
International Journal of Molecular Sciences, Vol 24, Iss 15, p 12212 (2023)
Structures characterized by the trigonal coordination of the gallium center that interacts with electron rich carbon sites are described. These interactions may be classified as Ga···C triel bonds. Their properties are analyzed in this study since
Externí odkaz:
https://doaj.org/article/964d7d3228ea42cf8b76ff89d56a58af
Autor:
Rubén D. Parra, Sławomir J. Grabowski
Publikováno v:
International Journal of Molecular Sciences, Vol 23, Iss 19, p 11289 (2022)
In this paper, density functional theory and wave function theory calculations are carried out to investigate the strength and nature of the intermolecular C-X∙∙∙N bond interaction as a function of the number of cyano groups, CN, in the X-bond
Externí odkaz:
https://doaj.org/article/3ccacea1a52d4544b42259c1908d4c4d
Autor:
Sławomir J. Grabowski, Rubén D. Parra
Publikováno v:
Molecules, Vol 27, Iss 19, p 6269 (2022)
Density functional theory, DFT, calculations were carried out on complexes containing cyclopentadienyl anions and lithium or sodium cations; half-sandwich, sandwich and sandwich-like complexes (among them triple-decker ones) are analyzed. Searches pe
Externí odkaz:
https://doaj.org/article/2b451e10bc964a48a701fffd227a0fe8
Autor:
Sławomir J. Grabowski
Publikováno v:
Sci, Vol 4, Iss 2, p 17 (2022)
Complexes linked by various interactions are analysed in this study. They are characterized by the tetrahedral configuration of the Lewis acid centre. Interactions, being a subject of this study, are classified as σ-hole bonds, such as the halogen,
Externí odkaz:
https://doaj.org/article/bbffe15e3065444598cc322f24fedb61
Autor:
Sławomir J. Grabowski
Publikováno v:
Crystals, Vol 12, Iss 1, p 112 (2022)
The MP2/aug-cc-pVTZ calculations were performed on the dihalometallylenes to indicate their Lewis acid and Lewis base sites. The results of the Cambridge Structural Database search show corresponding and related crystal structures where the tetrel ce
Externí odkaz:
https://doaj.org/article/4b6496fa64bb41d38b5a247f9bed3fde
Publikováno v:
Molecules, Vol 26, Iss 22, p 6939 (2021)
MP2/aug-cc-pVTZ calculations were carried out on complexes wherein the proton or the lithium cation is located between π-electron systems, or between π-electron and σ-electron units. The acetylene or its fluorine and lithium derivatives act as the
Externí odkaz:
https://doaj.org/article/9cc03f0582bf4fdb84f9ea354ef4b79a
Autor:
Sławomir J. Grabowski
Publikováno v:
Molecules, Vol 26, Iss 16, p 4939 (2021)
The variety of interactions have been analyzed in numerous studies. They are often compared with the hydrogen bond that is crucial in numerous chemical and biological processes. One can mention such interactions as the halogen bond, pnicogen bond, an
Externí odkaz:
https://doaj.org/article/4a7f2650c8a044ee8cc20ef74dc86e0d
Autor:
Sławomir J. Grabowski
Publikováno v:
Molecules, Vol 26, Iss 17, p 5175 (2021)
CCSD(T)/aug-cc-pVTZ//ωB97XD/aug-cc-pVTZ calculations were performed for halogen-bonded complexes. Here, the molecular hydrogen, cyclopropane, cyclobutane and cyclopentane act as Lewis base units that interact through the electrons of the H–H or C
Externí odkaz:
https://doaj.org/article/be078d7ed5364a298db4d155b0b5a655
Autor:
Sławomir J. Grabowski
Publikováno v:
Crystals, Vol 11, Iss 1, p 5 (2020)
The method to calculate the energy of intramolecular hydrogen bond is proposed and tested for a sample of malonaldehyde and its fluorine derivatives; the corresponding calculations were performed at the ωB97XD/aug-cc-pVTZ level. This method based on
Externí odkaz:
https://doaj.org/article/9686876bf7ef4118a5b2b81c4678a234
Autor:
Sławomir J. Grabowski
Publikováno v:
Molecules, Vol 25, Iss 20, p 4668 (2020)
Various Lewis acid–Lewis base interactions are discussed as initiating chemical reactions and processes. For example, the hydrogen bond is often a preliminary stage of the proton transfer process or the tetrel and pnicogen bonds lead sometimes to t
Externí odkaz:
https://doaj.org/article/1c7db184c3c24999a6b6c6c1bb4ed882