Halogen bonding between halide sites (in substituted organic molecules or inorganic halides) and Lewis bases is a rapidly progressing area of exploration. Investigations of this phenomenon have improved our understanding of weak intermolecular interactions and suggested new possibilities in supramolecular chemistry and crystal engineering. The capacity for halogen bonding is investigated at the...

The C-D activation of bromobenzene-d(5) by [Cp*(2)ZrMe(BrC(6)D(5)-kappaBr)][B(C(6)F(5))(4)] to form sigma-aryl complex [Cp*(2)Zr(2-BrC(6)D(4)-kappa(2)Br,C)][B(C(6)F(5))(4)] is accelerated when the decamethylzirconocene methyl cation is generated in the presence of tertiary amines. Computational studies suggest that the overall sigma-bond metathesis reaction proceeds, in the presence of tertiary...

The vibration-rotation emission spectra of CdH2 and CdD2 molecules have been recorded at high resolution using a Fourier-transform spectrometer. The molecules were generated in a furnace-discharge emission source by reaction of cadmium vapor with molecular hydrogen or deuterium. The fundamental bands for the antisymmetric stretching mode (upsilon3) of CdH2 and CdD2 were detected at about 1771.5...

Based on high-resolution electron energy loss spectroscopy and temperature-programmable desorption, benzene chemisorption on vicinal and nominally flat Si(100) surfaces has been studied for various adsorption, annealing, and site blocking treatments. Three different chemisorbed benzene (C6H6 and C6D6) phases with distinct thermal desorption characteristics and different vibrational spectra have...

six sigma methodology is one of the most famous effective problem solving approaches that helps organizations to achieve their goals. despite the variety of its positive advantage, most companies have failed to implement six sigma successfully. the reason for this includes lack of the organizations attention to success or failure factors when implement six sigma projects. hence, while performin...

The recently introduced non-stochastic and stochastic bond-based linear indices are been generalized to codify chemical structure information for chiral drugs, making use of a trigonometric 3D-chirality correction factor. These improved modified descriptors are applied to several well-known data sets to validate each one of them. Particularly, Cramer's steroid data set has become a benchmark fo...

Halogenated compounds are gaining an increasing importance in medicinal chemistry and materials science. Ab initio quantum chemistry (QC) has unraveled the existence of a "sigma hole" along the C-X (X = F, Cl, Br, I) bond, namely, a depletion of electronic density prolonging the bond, concomitant with a build-up on its sides, both of which are enhanced along the F < Cl < Br < I series. We have ...

The article illustrates the advantages of partitioning the total electron density rho(rb), its Laplacian (inverted Delta)2 rho(rb), and the energy density H(rb) in terms of orbital components. By calculating the contributions of the mathematically constructed molecular orbitals to the measurable electron density, it is possible to quantify the bonding or antibonding character of each MO. This s...

Ensemble averages of the sensitivity to initial conditions xi(t) and the entropy production per unit of time of a new family of one-dimensional dissipative maps, x(t+1)=1-ae(-1/|x(t)|(z))(z>0), and of the known logisticlike maps, x(t+1)=1-a|x(t)|(z)(z>1), are numerically studied, both for strong (Lyapunov exponent lambda(1)>0) and weak (chaos threshold, i.e., lambda(1)=0) chaotic cases. In all ...