Molecules, 2018 In this manuscript, we combined a search in the Cambridge Structural Database (CSD) and ab initio calculations (RI-MP2/def2-TZVPD level of theory) to analyze the ability of trisulphide and triselenide moieties to establish chalcogen ‘like-like ...
Antonio Bauzá, Antonio Frontera
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Competition between chalcogen bond and halogen bond interactions in YOX4:NH3 (Y = S, Se; X = F, Cl, Br) complexes: An ab initio investigation [PDF]
, 2016 Using ab initio calculations, the geometries, interaction energies and bonding properties of chalcogen bond and halogen bond interactions between YOX4 (Y = S, Se; X = F, Cl, Br) and NH3 molecules are studied. These binary complexes are formed through the
Asadollahi, S. +2 more
core +1 more source
A structural, spectroscopic and theoretical study of the triphenylphosphine chalcogenide complexes of tungsten carbonyl, [W(XPPh3)(CO)5], X=O, S, Se [PDF]
, 2004 The series [W(XPPh3)(CO)5], X=O, S, Se has been structurally determined by X-ray crystallography and fully characterised spectroscopically to provide data for comparing the bonding of the Ph3PX ligands to the metal.
Cook, Julian B. +2 more
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Chalcogen Bonding Catalysis of a Nitro-Michael Reaction. [PDF]
Angew Chem Int Ed Engl, 2019 Wonner P +4 more
europepmc +2 more sources
Molecular Tuning of the Magnetic Response in Organic Semiconductors [PDF]
, 2017 The tunability of high-mobility organic semi-conductors (OSCs) holds great promise for molecular spintronics. In this study, we show this extreme variability - and therefore potential tunability - of the molecular gyromagnetic coupling ("g-") tensor with
Babak, Vladimir +6 more
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The mutual influence of Y⋯N and H⋯H interactions in XHY⋯NCH⋯HM complexes (X = F, Cl, Br; Y = S, Se; M = Li, Na, BeH, MgH): Tuning of the chalcogen bond by dihydrogen bond interaction [PDF]
, 2016 The equilibrium structures, interaction energies, and bonding properties of ternary XHY⋯NCH⋯HM complexes are studied by ab initio calculations, where X = F, Cl, Br, Y = S, Se, and M = Li, Na, BeH, MgH.
Asadollahi, S. +2 more
core +1 more source
A Structural and Spectroscopic Study of the First Uranyl Selenocyanate, [Et4N]3[UO2(NCSe)5]
Inorganics, 2016 The first example of a uranyl selenocyanate compound is reported. The compound [Et4N]3[UO2(NCSe)5] has been synthesized and fully characterized by vibrational and multinuclear (1H, 13C{1H} and 77Se{1H}) NMR spectroscopy. The photophysical properties have
Stefano Nuzzo +4 more
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Local motifs in GeS$_2$-Ga$_2$S$_3$ glasses [PDF]
, 2016 The structure of (GeS$_2$)$_{0.75}$(Ga$_2$S$_3$)$_{0.25}$ and (GeS$_2$)$_{0.83}$(Ga$_2$S$_3$)$_{0.17}$ glasses was investigated by Raman scattering, high energy X-ray diffraction and extended X-ray absorption fine structure (EXAFS) measurements at the Ga
Belin, Stéphanie +6 more
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Crystals, 2018 The coupling of cis-[PdCl2(CNXyl)2] (Xyl = 2,6-Me2C6H3) with 4-phenylthiazol-2-amine in molar ratio 2:3 at RT in CH2Cl2 leads to binuclear (diaminocarbene)PdII complex 3c. The complex was characterized by HRESI+-MS, 1H NMR spectroscopy, and its structure
Alexander S. Mikherdov +4 more
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Chalcogen–chalcogen secondary bonding interactions in trichalcogenaferrocenophanes
CrystEngComm, 2016 The solid-state structures of all members in the series of trichalcogenaferrocenophanes [FeIJC5H4E)2E′] (E, E′ = S, Se, Te) (1–9) have been explored to understand the trends in secondary bonding interactions (SBIs) between chalcogen elements sulfur, selenium, and tellurium.
Karjalainen, Minna M. +4 more
openaire +3 more sources