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Halogen bonds as a tool in the design of high energetic materials: evidence from crystal structures and quantum chemical calculations
(Royal Society of Chemistry, 2021)
Positive electrostatic potential over the central area of the molecular surface is one of the main characteristics of high energetic materials (HEMs) that determines their sensitivity towards detonation. The influence of ...
2D and 3D silver-based coordination polymers with thiomorpholine-4-carbonitrile and piperazine-1,4-dicarbonitrile: structure, intermolecular interactions, photocatalysis, and thermal behavior
(Royal Society of Chemistry, 2021)
Four silver-based coordination polymers, {[Ag(L1)2]NO3}∞(1), {[Ag(L1)2]ClO4}∞(2), {[Ag(L2)2]NO3·H2O}∞(3) and {[Ag(L2)2]ClO4}∞(4), were synthesized using the thiomorpholine-4-carbonitrile (L1) and piperazine-1,4-dicarbonitrile ...
Stacking interactions between ruthenium p-cymene complexes. Combined crystallographic and density functional study
(Royal Society of Chemistry, 2019)
The Cambridge Structural Database search for stacking interactions between p-cymene (1-methyl-4-isopropylbenzene) ligands of transition metal (mostly ruthenium) complexes revealed three preferred interaction geometries, ...
Strong stacking interactions at large horizontal displacements of tropylium and cyclooctatetraenide ligands of transition metal complexes: crystallographic and DFT study
(Royal Society of Chemistry, 2020)
A Cambridge Structural Database (CSD) search was performed in order to study the stacking interactions of the 7-membered tropylium ring and 8-membered cyclooctatetraenide (COT) ring, coordinated to transition metals via ...
Stacking interactions between ruthenium: P -cymene complexes: Combined crystallographic and density functional study
(Royal Society of Chemistry, 2019)
A search of the Cambridge Structural Database for stacking interactions between p-cymene (1-methyl-4-isopropylbenzene) ligands of transition metal complexes revealed three preferred interaction geometries, all with an ...
What is the preferred geometry of sulfur–disulfide interactions?
(Royal Society of Chemistry, 2020)
Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the ...
Geometrical and energetic characteristics of Se⋯Se interactions in crystal structures of organoselenium molecules
(The Royal Society of Chemistry, 2021)
Non-covalent selenium–selenium interactions between selenium-containing organic molecules were studied in crystal structures from the Cambridge Structural Database and by high-level quantum chemical calculations. Se⋯Se ...
Zn(II) complexes with thiazolyl–hydrazones: structure, intermolecular interactions, photophysical properties, computational study and anticancer activity
(CrystEngComm, 2022)
Earth-abundant, cheap and non-toxic zinc-based coordination compounds are drawing research attention as promising candidates for various applications, such as photoluminescent materials and anticancer agents. In this paper ...
What is the preferred geometry of sulfur–disulfide interactions?
(Royal Society of Chemistry, 2020)
Non-covalent interactions between disulfide fragments and sulfur atoms were studied in crystal structures of small molecules and by quantum chemical calculations. Statistical analysis of the geometrical data from the ...