How Strong Is Hydrogen Bonding in Ionic Liquids? Combined X-ray Crystallographic, Infrared/Raman Spectroscopic, and Density Functional Theory Study
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A combined DFT/vibrational spectroscopy approach is used to determine the interactions of the 1,3-dimethylimidazolium ([Mmim]+) and 1-ethyl-3-methylimidazolium ([Emim]+) cations and [BF4]- anions with each other in the liquid state and with Pd nanoparticle ...
Myoglobin modulates the binding of diatomic molecules to its heme group via hydrogen-bonding and steric interactions with neighboring residues, and is an important benchmark for computational studies of biomolecules. We have performed calculations on the h ...
The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. ...
The mol. and electronic structures of aq. I3- and I- ions have been investigated through ab initio mol. dynamics (MD) simulations and photoelectron (PE) spectroscopy of the iodine 4d core levels. Against the background of the theor. simulations, data from ...
One central aim of nanotechnology is the creation and exploitation of nanostructured materials with pre-programmed architecture and properties. The fabrication of functional nanostructures relies on versatile protocols of synthetic chemistry enabling the p ...
Heck shortens the distance. Palladium-catalyzed activation of C(sp3)-H bond by a σ-alkyl Pd(II) complex generated in situ from a remote arylhalide function is developed. The novel domino carbopalladation/C(sp3)-C(sp3) bond forming process allowed a rapid a ...
We present a low-temperature indium hermetic bonding technique on wafer level without using flux, active atmosphere or other pretreatment of the indium. Its simplicity and low temperatures allow encapsulation of sensitive MEMS devices. Bonding stronger tha ...
In this viewpoint we discuss the contributions from John S. Wilkes and Michael J. Zaworotko concerning the discovery of stable ionic liquids (ILs) and their accompanying structural studies (J. Chem. Soc., Chem. Commun., 1992, 965) and Robin D. Rogers and J ...
We have recently developed a colloidal route to vanadium sesquioxide (V2O3) nanocrystals with a metastable bixbyite crystal structure. In addn. to being one of the first reported observations of the bixbyite phase in V2O3, it is also one of the first succe ...
Norrish-type-II reaction on a semiquinone radical: Stable semiquinone radicals serve as novel molecular platforms on which a Norrish-type-II photoreaction can be initiated. A detailed reaction scheme involving a 1,5-hydrogen transfer followed by a cyclizat ...