Bond-dissociation energy

About: Bond-dissociation energy is a research topic. Over the lifetime, 4279 publications have been published within this topic receiving 121046 citations. The topic is also known as: dissociation energy.

Handbook of photochemistry

Abstract: . Photophysics of Organic Molecules in Solution Triplet-State Energies: Ordered Flash Photolysis: Designing Experiments Low Temperature Photophysics of Organic Molecules Ground-State Absorption Spectra ESR and ODMR Parameters of the Triplet State Diffusion-Controlled Rate Constants Rate Constants of Singlet-State Quenching Rate Constants of Triplet-State Quenching Ionization Energies, Electron Affinities, and Redox Potentials of Organic Compounds Bond Dissociation Energies Solvent Properties Chemical Actinometry Transmission Characteristics of Light Filters and Glasses Spectral Distribution of Photochemical Sources Spin-Orbit Coupling Fundamental Constants and Conversion Factors Hammett (T Constants Bibliography and Indexes References Compound Name Index Molecular Formula Index

Bond Dissociation Energies of Organic Molecules

Abstract: In this Account we have compiled a list of reliable bond energies that are based on a set of critically evaluated experiments. A brief description of the three most important experimental techniques for measuring bond energies is provided. We demonstrate how these experimental data can be applied to yield the heats of formation of organic radicals and the bond enthalpies of more than 100 representative organic molecules.

Bond dissociation energies of organic molecules

Abstract: In this Account we have compiled a list of reliable bond energies that are based on a set of critically evaluated experiments. A brief description of the three most important experimental techniques for measuring bond energies is provided. We demonstrate how these experimental data can be applied to yield the heats of formation of organic radicals and the bond enthalpies of more than 100 representative organic molecules.

Density Functional Calculations of Molecular Bond Energies

Abstract: The calculation of molecular spectroscopic properties is an interesting application of the local density approximation (LDA) for the exchange-correlation energy of many-electron systems. LDA bond lengths and vibrational frequencies agree remarkably well with experiment. Dissociation energies are also reasonably good, but tend to overestimate the experimental results. Therefore, we consider in this work the effect of non-local gradient-type correction terms on LDA bond energies. In particular, we consider the gradient-corrected exchange-correlation functional of Langreth and Mehl, and also a semi-empirical exchange approximation recently developed by the present author.

Density functional Gaussian‐type‐orbital approach to molecular geometries, vibrations, and reaction energies

Abstract: We present the theory, computational implementation, and applications of a density functional Gaussian‐type‐orbital approach called DGauss. For a range of typical organic and small inorganic molecules, it is found that this approach results in equilibrium geometries, vibrational frequencies, bond dissociation energies, and reaction energies that are in many cases significantly closer to experiment than those obtained with Hartree–Fock theory. On the local spin density functional level, DGauss predicts equilibrium bond lengths within about 0.02 A or better compared with experiment, bond angles, and dihedral angles to within 1–2°, and vibrational frequencies within about 3%–5%. While Hartree–Fock optimized basis sets such as the 6‐31 G** set can be used in DGauss calculations to give good geometries, the accurate prediction of reaction energies requires the use of density functional optimized Gaussian‐type basis sets. Nonlocal corrections as proposed by Becke and Perdew for the exchange and correlation ener...