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On the location of the electron lone pair of XeF6 and related molecules
(Elsevier, 2003)
Theoretical results based on the use of the electron localization function confirmed, for the first time, the predictions of the valence shell electron pair repulsion model about the electron lone pair on the XeF6 and ...
Liebau density vector: a new approach to characterize lone electron pairs in mullite-type materials
(Oldenbourg Verlag, 2013-12)
The bismuth 6s2 lone electron pair (LEP) in mullite-type Bi2M4O9/10 (where M = Al, Fe, or Mn) was characterized by means of several parameters derived from experimental and theoretical calculations. The Wang-Liebau ...
Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6
(American Chemical Society, 2014-05)
The synthesis and crystal structure evolution of the double perovskite Pb2YSbO6 is reported for the first time. The structure has been analyzed in the temperature range between 100 and 500 K by using a combination of ...
Thermal properties of 2:1 bismuth borate: Temperature-dependent characterizations of lone electron pairs
(Wiley Blackwell Publishing, Inc, 2018-11)
Applications of bismuth borate ceramics require understanding of the microscopic features, leading to macroscopic behaviors such as thermal expansion. We report the structural and spectroscopic features of Bi4B2O9 between ...
On the location of the electron lone pair of xef6 and related molecules
(ELSEVIER SCIENCE PUBLISHERS B.V., 2003)
Giant Chemo-Resistance of SnO disk-like structures
(2013-07-03)
Single crystalline SnO micro-disks, synthesized by a carbothermal reduction process, exhibited a nearly 1000-fold increase in resistance upon exposure to 100 ppm of NO2 without addition of catalysts or dopants nor the ...
Crystal structure determination of karibibite, an Fe3+ arsenite, using electron diffraction tomography
(Mineralogical Soc, 2017-10)
The crystal structure of karibibite, Fe3+3 (As3+O2)4(As3+2 O5)(OH), from the Urucum mine (Minas Gerais, Brazil), was solved and refined from electron diffraction tomography data [R1 = 18.8% for F > 4σ(F)] and further ...
The electronic origin of unusually large nJFN coupling constants in some Fluoroximes
(Wiley, 2013-04-04)
SOPPA(CCSD) calculations show that the FC term is the most important contribution to the through-space transmission of JFN coupling constants for the fluoroximes studied in this work. Because of the well-known behavior of ...
On the location of the electron lone pair of xef6 and related moleculesJOURNAL OF MOLECULAR STRUCTURE-THEOCHEMJ MOL STRUC-THEOCHEM
(ELSEVIER SCIENCE PUBLISHERS B.V., 2017)
Giant Chemo-Resistance of SnO disk-like structures
(2013-07-03)
Single crystalline SnO micro-disks, synthesized by a carbothermal reduction process, exhibited a nearly 1000-fold increase in resistance upon exposure to 100 ppm of NO2 without addition of catalysts or dopants nor the ...