Search results for "electronic structures"
showing 6 items of 6 documents
Computational investigations of 18-electron triatomic sulfur–nitrogen anions
2018
MRCI-SD/def2-QZVP and PBE0/def2-QZVP calculations have been employed for the analysis of geometries, stabilities, and bonding of isomers of the 18-electron anions N2S2−, NS2−, and NSO−. Isomers of the isoelectronic neutral molecules SO2, S2O, S3, and O3 are included for comparison. The sulfur-centered acyclic NSN2−, NSS−, and NSO− anions are the most stable isomers of their respective molecular compositions. However, the nitrogen-centered isomers SNS− and SNO− lie close enough in energy to their more stable counterparts to allow their occurrence. The experimental structural information, where available, is in good agreement with the optimized bond parameters. The bonding in all investigate…
Synthesis of a labile sulfur-centred ligand, [S(H)C(PPh2S)2]−: structural diversity in lithium(i), zinc(ii) and nickel(ii) complexes
2016
A high-yield synthesis of [Li{S(H)C(PPh2S)2}]2 [Li2·(3)2] was developed and this reagent was used in metathesis with ZnCl2 and NiCl2 to produce homoleptic complexes 4 and 5b in 85 and 93% yields, respectively. The solid-state structure of the octahedral complex [Zn{S(H)C(PPh2S)2}2] (4) reveals notable inequivalence between the Zn-S(C) and Zn-S(P) contacts (2.274(1) Å vs. 2.842(1) and 2.884(1) Å, respectively). Two structural isomers of the homoleptic complex [Ni{S(H)C(PPh2S)2}2] were isolated after prolonged crystallization processes. The octahedral green Ni(ii) isomer 5a exhibits the two monoprotonated ligands bonded in a tridentate (S,S',S'') mode to the Ni(ii) centre with three distinctl…
Synthesis of a labile sulfur-centred ligand, [S(H)C(PPh2S)2]-: structural diversity in lithium(i), zinc(ii) and nickel(ii) complexes
2016
A high-yield synthesis of [Li{S(H)C(PPh2S)2}]2 [Li2·(3)2] was developed and this reagent was used in metathesis with ZnCl2 and NiCl2 to produce homoleptic complexes 4 and 5b in 85 and 93% yields, respectively. The solid-state structure of the octahedral complex [Zn{S(H)C(PPh2S)2}2] (4) reveals notable inequivalence between the Zn–S(C) and Zn–S(P) contacts (2.274(1) Å vs. 2.842(1) and 2.884(1) Å, respectively). Two structural isomers of the homoleptic complex [Ni{S(H)C(PPh2S)2}2] were isolated after prolonged crystallization processes. The octahedral green Ni(II) isomer 5a exhibits the two monoprotonated ligands bonded in a tridentate (S,S′,S′′) mode to the Ni(II) centre with three distinctl…
EPR on Radiation-Induced Defects in SiO2
2014
Continuous-wave electron paramagnetic resonance (EPR) spectroscopy has been the technique of choice for the studies of radiation-induced defects in silica (SiO2) for 60 years, and has recently been expanded to include more sophisticated techniques such as high-frequency EPR, pulse electron nuclear double resonance (ENDOR), and pulse electron spin echo envelope modulation (ESEEM) spectroscopy. Structural models of radiation-induced defects obtained from single-crystal EPR analyses of crystalline SiO2 (alfa-quartz) are often applicable to their respective analogues in amorphous silica (a-SiO2), although significant differences are common.
Design of carborane molecular architectures with electronic structure computations: From endohedral and polyradical systems to multidimensional netwo…
2009
11 pags, 6 figs. -- 19th International Conference on Physical Organic Chemistry (ICPOC-19) 13–18 July 2008, Santiago de Compostela, Spain
Electronic and Optical Properties of Rocksalt Mg1−xZnxO and Wurtzite Zn1−xMgxO with Varied Concentrations of Magnesium and Zinc
2022
The financial support of M-ERA.NET project “ZnMgO materials with tunable band gap for solar-blind UV sensors” (ZMOMUVS) is acknowledged. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Program H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, project CAMART2. The calculations were performed at the Latvian SuperCluster (LASC) located in Institute of Solid State Physics, University of Latvia.