One potential Lewis acid that has received negligible attention as a catalyst is the carbocation. Here we show the potential of triaryl methylium ions as highly powerful Lewis acid catalysts for organic reactions. The Lewis acidity of the triaryl methylium ion can be easily tuned by variation of the electronic properties of the aromatic rings and the catalytic activity of the carbocation is sho...

Photostructural change of glassy As2Se3 was simulated on an experimentally credible model with excited electronic dynamics within first-principles molecular dynamics. Bond breaking and bond switching reactions account for local changes around defect sites at the short time phase of illumination. For long-time relaxation, defect pairs associated with band tail states become involved in a rearran...

An analysis of the P2S6 cluster electronic structure and its comparison with the crystal valence band in the paraelectric and ferroelectric phases has been done by first-principles calculations for Sn2P2S6 ferroelectrics. The origin of ferroelectricity has been outlined. It was established that the spontaneous polarization follows from the stereochemical activity of the electron lone pair of ti...

The stability of local chain structures formed by Te atoms in liquid KxTe12x mixtures (x50.0, 0.2, and 0.5! is studied by ab initio molecular-dynamics simulations. It is confirmed by investigating the atomic and electronic structures that at x50.2, the chain structure of Te is stabilized by the presence of K atoms compared with the pure liquid Te, and that, at the equiatomic concentration, most...

The structure, stability, and intermolecular rearrangements between ortho-, meta-, and para-C2B10H12 and were investigated using the hybrid density functional B3LYP/6-31G(d) for vibrational frequencies, as well as B3LYP/6-311+G(2d,p) for single-point electronic energies. The general trends in free energies of rearrangement between ortho-C2B10H12 to meta-C2B10H12 and meta-C2B10H12 to para-C2B10H...

I propose a simple extension of the bi-maximal neutrino mixing pattern, allowing slight coupling between solar and atmospheric neutrino oscillations as well as large CP violation. The new scenario is compatible with either the vacuum oscillation solution or the large-angle MSW solution to the solar neutrino problem. Electronic address: [email protected] 1 To interpret current expe...

V-D-J rearrangement of the TCR-beta chain follows the 12/23 rule and the beyond 12/23 restriction. Currently, the proportion and characteristics of TCR-beta chain V-J rearrangement is unclear. We used high-throughput sequencing to compare and analyze TCR-beta chain V-J rearrangement and V-D-J rearrangement in the CDR3 repertoires of T cells from the PBMCs of six volunteers and six BALB/c mice. ...

The electronic structure of a molecule determines such physical and chemical properties as its charge distribution, geometry (and therefore the dipole moment), ionization potential, electron affinity, and of course, chemical reactivity. If the electronic structure of a molecule were to be changed, one would expect its physical and chemical properties to be altered. Such a rearrangement can occu...

The electronic structure of a molecule determines such physical and chemical properties as its charge distribution, geometry (and therefore the dipole moment), ionization potential, electron affinity, and of course, chemical reactivity. If the electronic structure of a molecule were to be changed, one would expect its physical and chemical properties to be altered. Such a rearrangement can occu...

Reductive Claisen rearrangement of 1-allyloxy-8-methoxy-9, 10-anthraquinone followed by demethylation and reduction, and of 1,8-bisallyloxy-9,lO-anthraquinone followed by reduction provides regiospecific syntheses of 2-propyl- and 2,7-dipropyl anthralin