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THE EFFECT OF C2 AND C5 SUBSTITUTIONS ON THE NITROGEN LONE PAIR INVERSION IN 1,3-OXAZINES"
(Sociedad Chilena de Química, 2009)
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 ...
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)
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 ...
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 ...
The effect of lone pairs and electronegativity on the indirect nuclear spin‐spin coupling constants in CH₂X (X=CH₂, NH, O, S): Ab initio calculations using optimized contracted basis sets
(American Institute of Physics, 2001-07)
The indirect nuclear spin–spin coupling constants of C₂H4, CH₂NH, CH₂O,CH₂O, and CH₂S were investigated by means of correlated ab initio calculations at the level of the second order polarization propagator approximation ...
Analysis of proton NMR in hydrogen bonds in terms of lone-pair and bond orbital contributions
(Wiley, 2015-11)
NMR spectroscopic parameters of the proton involved in hydrogen bonding are studied theoretically. The set of molecules includes systems with internal resonance-assisted hydrogen bonds, internal hydrogen bonds but no ...
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 ...