Zobrazeno 1 - 10
of 135
pro vyhledávání: '"Wiktor Zierkiewicz"'
Publikováno v:
Molecules, Vol 28, Iss 5, p 2157 (2023)
The encapsulation of a set of small molecules, H2, CO, CO2, SO2, and SO3, by a circular C18 ring is investigated by quantum calculations. These ligands lie near the center of the ring but, with the exception of H2, are disposed roughly perpendicular
Externí odkaz:
https://doaj.org/article/57f9113bd7cc4ed689981d7a5cc8d963
Publikováno v:
Molecules, Vol 27, Iss 19, p 6486 (2022)
Bonding within the AsF3 crystal is analyzed via quantum chemical methods so as to identify and quantify the pnicogen bonds that are present. The structure of a finite crystal segment containing nine molecules is compared with that of a fully optimize
Externí odkaz:
https://doaj.org/article/3db2ad49a851469eb88cfc88717d24d9
Publikováno v:
Molecules, Vol 27, Iss 7, p 2144 (2022)
[PdCl4]2− dianions are oriented within a crystal in such a way that a Cl of one unit approaches the Pd of another from directly above. Quantum calculations find this interaction to be highly repulsive with a large positive interaction energy. The p
Externí odkaz:
https://doaj.org/article/fcaaa546da5947feab8c2bfdb0cbdc28
Autor:
Adam Zając, Jacek Michalski, Maciej Ptak, Lucyna Dymińska, Alicja Z. Kucharska, Wiktor Zierkiewicz, Jerzy Hanuza
Publikováno v:
Molecules, Vol 26, Iss 22, p 7027 (2021)
The molecular structure and vibrational spectra of loganic acid (LA) were calculated using B3LYP density functional theory, the 6–311G(2d,2p) basis set, and the GAUSSIAN 03W program. The solid-phase FTIR and FT-Raman spectra of LA were recorded in
Externí odkaz:
https://doaj.org/article/acf95d9c15ab4ce38edcedd2050a5c2e
Publikováno v:
Molecules, Vol 26, Iss 21, p 6394 (2021)
Molecules of the type XYT = Ch (T = C, Si, Ge; Ch = S, Se; X,Y = H, CH3, Cl, Br, I) contain a σ-hole along the T = Ch bond extension. This hole can engage with the N lone pair of NCH and NCCH3 so as to form a chalcogen bond. In the case of T = C, th
Externí odkaz:
https://doaj.org/article/2383cf7e9f3444df9bb5f3060cb1cf34
Publikováno v:
Molecules, Vol 26, Iss 8, p 2116 (2021)
Ab initio calculations are applied to the question as to whether a AeX5− anion (Ae = Kr, Xe) can engage in a stable complex with another anion: F−, Cl−, or CN−. The latter approaches the central Ae atom from above the molecular plane, along i
Externí odkaz:
https://doaj.org/article/f741a4cb48554496abc67480e8ffe857
Publikováno v:
Molecules, Vol 26, Iss 6, p 1740 (2021)
Over the last years, scientific interest in noncovalent interactions based on the presence of electron-depleted regions called σ-holes or π-holes has markedly accelerated. Their high directionality and strength, comparable to hydrogen bonds, has be
Externí odkaz:
https://doaj.org/article/d78fc2c02df043b1b65e8ca14fec5e6b
Publikováno v:
Molecules, Vol 25, Iss 3, p 635 (2020)
A TrF2 group (Tr = B, Al, Ga, In, Tl) is placed on one of the α positions of naphthalene, and its ability to engage in a triel bond (TrB) with a weak (NCH) and strong (NC−) nucleophile is assessed by ab initio calculations. As a competitor, an NH2
Externí odkaz:
https://doaj.org/article/b473224dd840402096ac530409e0fb34
Publikováno v:
Molecules, Vol 24, Iss 18, p 3329 (2019)
Various types of σ-hole bond complexes were formed with FX, HFY, H2FZ, and H3FT (X = Cl, Br, I; Y = S, Se, Te; Z = P, As, Sb; T = Si, Ge, Sn) as Lewis acid. In order to examine their interactions with a protein, N-methylacetamide (NMA), a model of t
Externí odkaz:
https://doaj.org/article/963fba6949864b6eb11e6921da268068
Publikováno v:
Molecules, Vol 24, Iss 2, p 376 (2019)
When an N-base approaches the tetrel atom of TF4 (T = Si, Ge, Sn) the latter molecule deforms from a tetrahedral structure in the monomer to a trigonal bipyramid. The base can situate itself at either an axial or equatorial position, leading to two d
Externí odkaz:
https://doaj.org/article/982ab6671ee44b16a418c60535e9930a