Search results for "bond"

Theoretical Characterization of the Electronic Structure of Poly(Heteroaromatic Vinylenes)

1990

Since the pioneering work of the mid-seventies, the number of organic π-conjugated polymers, that can be made highly conducting upon appropriate chemical treatment, has grown tremendously. Among the most studied of these compounds are those based on fivemembered heteroaromatic rings, such as polythiophene (PT) and polypyrrole (PPy). The attractiveness of these polymers, relative to polyacetylene (PA) and poly(p-phenylene) (PPP), is the high chemical and thermal stability they show.1

Diisopropyl [(2-hydroxy-1-naphthyl)methyl]phosphonate

2003

The bond lengths and angles in the title compound, C17H23PO4, are in accordance with anticipated values. There are two conformers in the asymmetric unit. They differ from each other in the orientation of the C and P tetrahedra. Analysis of the structure does not reveal any significant differences between the bond distances and angles of the mol­ecules in the asymmetric unit. In the crystal structure, the conformers are linked by O—H⋯O=P and C—H⋯O hydrogen bonds.

Preparation, crystal structure at 298 and 90 K and phase transition in (C2H5NH3)2 [SbBr5] studied by the single crystal X-ray diffraction method

2004

The reaction of antimony(III) oxide with ethylamine, in molar ratios from 1:1 to 1:10, in concentrated hydrobromic acid leads to the formation of one product - bis(ethylammonium) pentabromoantimonate( III). The structure of (C2H5NH3)2[SbBr5] was determined at 298 and 90 K, below and above the phase transition that occurs at about 158.5 K. The orthorhombic system was found in both phases, space groups Cmca and Pbca at 298 and 90 K, respectively. At both temperatures the structure consists of [SbBr6]3− octahedra connected via cis bromine atoms forming one-dimensional zig-zag [{SbBr5}2−]n chains. The ethylammonium cations fill the space between polyanionic chains. The organic and inorganic sub…

2-Amino-5-butyl-4-methyl-1,3-thia­zol-3-ium nitrate

2003

The title compound, C8H15N3O3S, shows bond lengths and angles that are typical and are in accordance with expected values. The structure comprises a substituted thia­zolium ring that is connected to a nitrate ion via N-H...O hydrogen-bonding interactions.

Coexistence of Mobile and Localized Electrons in Bis(ethylene)dithiotetrathiafulvalene(BEDT-TTF) Radical Salts with Paramagnetic Polyoxometalates: Sy…

1994

Influence of Structural Isomerism on the Electronic Properties of Extended Phthalocyanines

1993

Abstract The electronic structure of isomeric naphthalocyanines (H2Nc) is investigated using the nonempirical valence effective Hamiltonian (VEH) technique. The way the outer benzene rings are annelated (linearly as in 2,3-H2Nc or angularly as in 1,2-H2Nc) is shown to determine very important changes in the electronic properties. While similar properties to those of phthalocyanine are calculated for 1,2-H2Nc, lower oxidation potentials and red-shifted optical absorptions are predicted for 2,3-H2Nc in agreement with experimental data. The isomerism resulting from the different relative positions of the angularly annelated benzene rings in 1,2-H2Nc is shown to have almost no effect on the ele…

High-resolution Fourier transform infrared spectroscopy and analysis of the ν3 fundamental band of P4

1999

Abstract We present the first high-resolution infrared absorption study of the ν 3 fundamental of white phosphorus, P 4 . This spectrum has been analyzed using the STDS (Spherical Top Data System) software. The band center lies at 466.286 cm −1 . With the approximation ( Bζ ) 3 =− B 0 /2, we found that the ground-state bond length is r 0 =219.58 pm. This value is consistent with that of ab initio studies reported previously but significantly different from a value obtained from a Raman study.

Convolution-based ensemble learning algorithms to estimate the bond strength of the corroded reinforced concrete

2022

Reinforced concrete bond strength deterioration is one of the most serious problems in the construction industry. It is one of the most common factors impacting structural deterioration and the major cause of premature decadence of reinforced concrete structures. Therefore, developing an accurate model with the lowest variance and high reliability for the bond strength of corroded reinforced concrete is very important. The current work evaluates the efficiency of convolution-based ensemble learning algorithms. To address these issues, convolution-based ensemble learning models are developed using a database collected from the previous experimental studies of relative bond strength for corro…

Steel-concrete bond in lightweight fiber reinforced concrete under monotonic and cyclic actions

2005

Experimental results of the local bond stress-slip relationship of reinforcing bars embedded in lightweight fiber reinforced concrete with expanded clay aggregates are presented. The effect of the following parameters were investigated: - dimension of specimens; - anchorage length; - percentages of hooked steel fibers; - geometrical ratio of transverse reinforcement; - confinement external transverse pressure. Prismatic specimens with deformed steel bars embedded for a fixed length equal to five and eight equivalent diameters were tested under both monotonic and cyclic reversal imposed displacements at the tip of the bars, in controlled displacement tests. The influence of the above mention…

Enthalpies of formation of isoprene’s major oxidation byproducts

2005

Abstract The theoretical enthalpies of formation ( Δ f H 298 . 15 ∘ ) of methyl vinyl ketone (MVK, CH 2 CHC(O)CH 3 ), methacrolein (MACR, CH 2 C(CH 3 )CHO), and the radical products formed in their corresponding OH radical oxidations have been calculated with DFT (MPW1K/6-31+G(d,p)) and multilevel (MCCM-UT-CCSD(T)//MPW1K/6-31+G(d,p)) methods. The bond dissociation energies ( BDE , DH 298 . 15 0 ) of the H-atoms that can be abstracted from the MVK and MACR molecules, and the C–O forming bonds of the OH addition products are also calculated. The regioselectivity of the global reaction is discussed in terms of bond strength.