We have investigated the dependence of the static first hyperpolarizability on the bond-length alternation (BLA) parameter. Our analysis indicates that the validity of the first hyperpolarizability/BLA parameter relationship is restricted to the no-field, vacuum, limit, while it successively breaks down along with increasing polarity of a surrounding medium, becoming invalid, for instance, in a...

We investigate how the choice of the link atom bond length affects an electronic transition energy calculation with the so-called our own N-layer integrated molecular orbital molecular mechanics (ONIOM) hybrid method. This follows our previous paper [M. Caricato et al., J. Chem. Phys. 131, 134105 (2009)], where we showed that ONIOM is able to accurately approximate electronic transition energie...

Abstract : The effect of a bond failure and its extent is studied on stress concentration in long fibers as well as stress distribution in short fibers and their surrounding matrix bays. The material is assumed to be a finite width hybrid composite lamina which is subjected to a tensile load of magnitude "P" at infinity. The surrounding matrix is assumed to take only shear (shear-lag theory). T...

Nitramide was investigated by multinuclear NMR spectroscopy, X-ray-diffraction and computational methods. The crystal structure analysis at various temperatures reveals a planar conformation of the molecule with a N-N bond length corresponding to a bond order between one and two. Hydrogen bonds connect the nitramide molecules side-on and end-on. This leads to the formation of layers in the crys...

Significant reduction of the overpotential NRR by adjusting bond length Cr–N in CrN 3 @graphene.

Dedicated to Prof. Dr. h. c. H. Behrens on his 65th birthday The interaction of (^-CsHsfeMC^ (M = Zr, Hf) with excess CH2-PPh3 in THF gives (??5-C5H5)2MCl(CH-PPh3) as yellow orange needles. Nuclear magnetic resonance spectra show hindered rotation about the P-C bond with = 8.6 kcal/mole for M = Zr and 8.3 kcal/mole for M — Hf, respectively. The X-ray molecular structure of the zirconium complex...

Molecular orbital calculations completed on fluoride molecules containing first and second row cations have generated bond lengths, R, that match those observed for coordinated polyhedra in crystals to within ",0.04 A, on average. The calculated bond lengths and those observed for fluoride crystals can be ranked with the expression R = Kp 0.22, where p = sir, s is the Pauling strength of the bo...

-Analysis and design provisions for the bond and anchorage length of deformed reinforcing bars in reinforced concrete elements are typically developed based on the assumption that the strain variations along the bar becomes approximately linear at or near the ultimate state of bond failure. Hence the assumption of the development of uniform bond stress along the anchorage length is used to calc...

The relationship between the molecular electronic structure and the position of the absorption maxima in 191 azobenzene dyes has been studied by quantitative structure-property relations. A strong linearity is observed between the nitrogen-nitrogen bond length and the absorption wavelength with a squared correlation coefficient of 0.90. Bond lengths and properties of the critical points located...