F.J. Owens, Calculation of energy barriers for bond rupture in some energetic molecules, J. Mol. Struct. (THEOCHEM) 370 (1996), 11-16.Owens FJ (1996) Calculation of energy barriers for bond rupture in some energetic molecules. J Mol Struct THEOCHEM 370:11–168...
An empirical equation of bond dissociation energy used for calculating all kinds of bonds (metallic, ionic, and covalent bonds) in inorganic and organic compounds is presented in the present paper. From the experimental values of bond dissociation energy we suggest the following empirical equation...
Calculation of bulk modulus, shear modulus and Poisson's ratio of glass Considering packing density of atoms and bond energy in unit volume the elastic moduli of glass can be calculated. The agreements between calculated and observed values of the moduli of glass are satisfactory for more than ...
20, the energy to twist the N state of ethylene by 90° is 65 kcal, breaking the pi bond. This barrier has been observed experimentally from studies of the kinetics for cis–trans isomerization dideuterated ethylene. As the molecules are rotated, the strength of the pi bond is weakened, ...
Becker, B. Lauke, Analytical and numerical calculation of the energy release rate for the micro bond test, The journal of adhesion 70 (1999) 33--56.Schuller T, Becker W, Lauke B. Analytical and numerical calculation of the energy release rate for the microbond test. J Adhes 1999;70:33...
bond energy (ChBE) was estimated to be 3.44 kcal/mol (Fig.4b). Furthemore, in order to evalued the influence of substituents to the ChBs, substrates1c(with OMe) and1i(with CF3) were examined with the same DFT calculation method. The initial structures for DFT calculations were ...
calculation of a donor-acceptor bond energy. Complex trans-SiH_4·2NH_3 Quantum-chemical study of the adducts of silicon halides with nitrogen-containing donors: II. calculation of a donor-acceptor bond energy. Complex trans-SiH_4·2NH_3Structural and thermodynamic characteristics of the trans-...
To further understand the mechanism, we performed DFT calculation to investigate the energy profile of this reaction. Stoichiometric reaction ofL3-Cuand substrate2awith DBU, only one isomeric Cu-azomethine ylide was formed, as indicated by a single31P NMR signal at −16.09 (Fig.7). The struct...
Performance is shown on a Net Asset Value (NAV) basis, with gross income reinvested where applicable. The return of your investment may increase or decrease as a result of currency fluctuations if your investment is made in a currency other than that used in the past performance calculation. ...
energy of a set of charges at rest can be viewed from the standpoint of theworkrequired to assemble the charges; alternatively, the energy also can be considered to reside in the electric field produced by this assembly of charges. Finally, energy can be stored in acapacitor; the energy ...