Search results for "population analysi"
showing 3 items of 13 documents
Intermetallic compounds of the heaviest elements: the electronic structure and bonding of dimers of element 112 and its homolog Hg
2002
Abstract Fully relativistic (four-component) density-functional calculations were performed for the element 112 dimers (112)X (X = Pd, Cu, Ag and Au) and those of its lighter homolog, Hg. A relatively small decrease of about 15–20 kJ/mol in bonding was found from the HgX to (112)X compounds. Respectively, the bond lengths were increased by 0.06 A on the average. The Mulliken population analysis has shown this effect to be a result of a decreasing contribution of the relativistically stabilized 7s-AO of element 112 to bonding. The following trend in the binding energies was predicted for (112)X as a function of X: Pd >Cu>Au>Ag, exactly as the trend obtained experimentally for adsorption of H…
Bio-ecological, phytosociological and conservation aspects of relictual and disjointed populations of Simethis mattiazzi (Vandelli) Sacc. (Xanthorrho…
2012
Two populations of Simethis mattiazzi (Xanthorrhoeaceae) were recently discovered in the Channel of Sicily – (1) Punta Bassana (Marettimo Island) and (2) Mount S. Giuliano (western Sicily) – at a considerable distance from the nearest stations hitherto known, located in southern Sardinia, the Pontine Islands Archipelago and Tunisia. The taxonomical and distributive aspects of this species are analysed to highlight the relictual and biogeographical significance of the disjointed and fragmentary nuclei distributed in several small islands of the Channel of Sicily, the Italian Peninsula and North Africa. Some morphological, biological, ecological and phytosociological aspects of the two new po…
Synthesis, crystal structure, DFT calculations, Hirshfeld surface, vibrational and optical properties of a novel hybrid non-centrosymmetric material …
2019
This present work undertakes the study of a novel organic–inorganic hybrid material, which has been obtained successfully by an acid-base reaction at room temperature and structurally studied by the single crystal X-ray diffraction method. (C10H15N2)2H2P2O7 crystallizes in the triclinic system with the non-centrosymmetric space group P1 with the following lattice parameters: a = 5.9159(2) Å, b = 13.8451(6) Å, c = 14.5973(5) Å, ? = 74.507(2)°, ? = 89.980(2)°, ? = 89.231(2)° with V = 1152.06(8) Å3 and Z = 2. The X-ray structural analysis supported by a detailed Hirshfeld 2D fingerprint plots has been performed to elucidate the different inter-contacts in the crystal structure mainly associate…