In: Journal of the American Chemical Society, 2008, vol. 130, no. 41, p. 13534–13535
The [3 + 2] cycloaddition of azides and acetylenes followed by nitrogen quaternization was applied for the generation of novel and highly modular triazolium salts. The selective substitution of the 1,3,4-substitution pattern presets such salts as precursors for a new class of abnormal carbene ligands, thus expanding the family of these high-impact ligands. Metalation of the triazolium salts is...
|
In: ChemPhysChem, 2007, vol. 8, no. 8, p. 1161 - 1169
The C₂-symmetric title compound, a small, rigid hydrocarbon molecule with two distinct, strongly interacting vibrational chromophores, represents a unique model system for testing computational approaches to Raman optical activity (ROA) beyond the isolated molecule and the harmonic approximation. We show that the experimental Raman and ROA spectra are marked by the presence of strong Fermi...
|
In: Dalton Transaction, 2009, vol. 26, p. 5127-5131
The tungsten-182 Mössbauer spectra of a series of Keggin structure heteropolytungstates, [EW₁₂O₄₀]ⁿ⁻ are reported. There is a very considerable variation in quadrupole coupling at the tungsten nucleus indicating considerable asymmetry in the electron distribution for the more electronegative elements E. The quadrupole coupling correlates well with the structural data, in...
|
In: The Journal of Organic Chemistry, 2010, vol. 75, no. 5, p. 1600-1511
|
In: Physical Chemistry Chemical Physics, 2015, vol. 17, no. 15, p. 10238–10249
A series of naphthaldehydes, including a Mannich base, have been investigated by UV-Vis spectroscopy, NMR and theoretical methods to explore their potential tautomerism. In the case of 4-hydroxy-1-naphthaldehyde concentration dependent deprotonation has been detected in methanol and acetonitrile. For 4-hydroxy-3-(piperidin-1-ylmethyl)-1-naphthaldehyde (a Mannich base) an intramolecular proton...
|
In: Applied Physics Letters, 2005, vol. 86, p. 012505
We describe the design of a magnetic ferroelectric with large spontaneous magnetization and polarization using first-principles density functional theory. The usual difficulties associated with the production of robustly insulating ferromagnets are circumvented by incorporating the magnetism through ferrimagnetic behavior. We show that the ordered perovskite Bi₂FeCrO₆ will have a...
|
In: Computational Materials Science, 2013, vol. 77, p. 316–321
The structural and electronic properties of the double perovskite Ba₂MWO₆ with M = Mg, Ni, Zn have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method by employing both the local density approximation (LDA) and the generalized gradient approximation (GGA), which are based on exchange–correlation energy optimization to calculate the total energy. Also we...
|
In: Computational Materials Science, 2006, vol. 38, no. 2, p. 263-270
|
In: Chimia, 2009, vol. 63, no. 3, p. 105-110
This review compiles the advances achieved in our laboratories using abnormal and less heteroatom-stabilized carbenes as ligands for transition metal chemistry. Fundamental studies allowed the evaluation of the impact of this new class of ligands both electronically and sterically. Based on these results, initial catalytic applications have been devised in the area of H-H and C-H bond activation,...
|
In: Physical Review A, 2011, vol. 83, no. 6, p. 062703
We report measured and calculated differential elastic cross sections for collisions of low-energy electrons with diacetylene (1,3-butadiyne). A generally satisfactory agreement between theory and experiment has been found. The calculated cross sections provide interesting insight into the underlying resonant structure.
|
