The bond dissociation energy (enthalpy) is also referred to as bond disruption energy, bond energy, bond strength, or binding energy (abbreviation: BDE, BE, or D) . It is defined as the standard enthalpy change of the following fission: R−X → R + X . The BDE, denoted by Do(R−X), is usually derived by the thermochemical equation, Do(R−X) = ∆fH o(R) + ∆fH o(X) – ∆fH o(RX) . The enthalpy of format...

Schallamach’s theory of rate-dependent bond dissociation is used to understand the fracture of a polymerglass interface. The model system consists of an elastomeric film (20 μm thick) of poly(dimethylsiloxane), chemically bonded to a silanized glass substrate. The fracture energy of the interface varies logarithmically with velocity, which is consistent with Schallamach’s theory of forced bond ...

Incorporating the tight-binding theory and the bond order-length-strength (BOLS) correlation into the X-ray photoelectron spectra of Ag(111) and (100) surfaces and the Auger electron spectra of Ag nanoparticles deposited on Al2O3 and CeO2 substrates has led to quantitative information of the 3d5/2 and the valence binding energies of an isolated Ag atom and their shifts upon bulk, defect, surfac...

By means of ab-initio calculations on the basis of the FPLAPW method, we compared the energy loss near edge structure (ELNES) of carbon K edges in crystalline phenanthrene and its isomer, anthracene. In these two organic compounds, different non-equivalent carbon atoms can result in distinct K edge spectra due to the different carbon-carbon bond lengths, as a characteristic behavior of the mole...

cycloaddition reaction between c30 and hula-i, 3-diene was studied within the snimework of am i (rhf)level. the reaction involving the double bond between two hexagons and a hexagon and a pentagon, as wellas the cycloaddition products followed by disrotatory ogs s electrocyclic ring openings were considered.thermodynamics parameters and stability energy and innsation state are evaluated in thre...

The effect of a homogeneous external electric field parallel to the hydrogen bond in the FH...FH dimer has been studied by theoretical methods. The quantum theory of atoms in molecules methodology has been used for analyzing the electron distribution of the dimer, calculated with different hydrogen bond distances and external field magnitudes. It is shown that an electric field in the opposite ...

The strength of the O-O bond is of fundamental importance in a variety of chemical processes. Traditionally, a value of 34 kcal/mol has been ascribed to a generic O-O bond dissociation energy. The present, high-level ab initio calculations indicate that the average O-O bond energy is significantly higher, ca. 45 kcal/mol, and that the bond energy is sensitive to the bonding environment. Calcula...

The isolable ruthenium(II) bis(dinitrogen) complex [Ru(H)2(N2)2(PCy3)2] (1) reacts with aryl ethers (Ar-OR, R = Me and Ar) containing a ketone directing group to effect sp2C-O bond activation at temperatures below 40 °C. DFT studies support a low-energy Ru(II)/Ru(IV) pathway for C-O bond activation: oxidative addition of the C-O bond to Ru(II) occurs in an asynchronous manner with Ru-C bond for...

Nitric oxide is a pollutant linked to the production of smog and acid rain in the environment. Due to the increase in production of nitric oxide, scientists have attempted to increase methods to detect the pollutant at low and high concentrations. Scientists have investigated gas sensors because of their low cost, sensitivity to gases at low concentrations, and fast response time. WO3 gas sensi...

Consistent insight into the size-enhanced E4f -level shift and the size-suppressed melting point of Au nanosolids has been obtained based on the bond order-length-strength (BOLS) correlation mechanism [Sun et al., Acta Mater. 51 (2003) 4631]. Consistency between theory predictions and observations reveals that the atomic-coordination number (CN)-imperfection induced bond contraction and the ass...