bond dissociation energy

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bond dissociation energy

The energy needed to break the bonds between 2 atoms.
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Caption: Figure 3: Bond dissociation energies of Jn (in kJ/mol) at B3LYP/6- 31+G(d,p) level in various media.
Links between surface electrostatic potentials of energetic molecules, impact sensitivities and C-N[O.sub.2] /N-N[O.sub.2] bond dissociation energies. Mol.
corrected the bond dissociation energies reported by others to the lowest rovibrational level of [O.sub.2], and we select the recommended (and corrected) value from Ruscic et al.
We have investigated over twelve different ligands bonding to boron leading to doublet and quadruplet BX, whose two moieties form singlet XBBX(X= CO, CS, N2, CNCH3, H2O, H2S, NH3PH3, C5H5N, CN , F , NO2are analysized on the basis of the natural charges,wiberg bond indices (WBI) values, bond lengths and bond dissociation energies.natural charges and the wiberg bond indices(WBI) values for thirty different species at B3LYP/6-311+G(3df,2p) level.
Other tables have been updated and revised, including the table of interatomic distances and bond angles in gas phase molecules and the table on bond dissociation energies. Also new to this edition is the addition of the full CODATA recommended values of the fundamental physical constants.
His innovative studies provided the first comprehensive compilation of standard potentials of radicals, dramatically increased the store of reliable bond dissociation energies, and generated many novel chemical probes of reaction mechanisms.
The main parameters to evaluate the free radical behavior of chromones 1-4 (Table 1), namely, bond dissociation energies (BDE) and spin density (SD), were assessed through density functional theory (DFT) calculations at M06-2x/6-311+G(d,p) level.
Seven tables have been expanded and updated, including those on critical temperature and pressure of fluids, enthalpy of vaporization of inorganic and organic compounds, thermodynamic properties of air, bond dissociation energies, and the properties of fundamental particles.