Dissociation Energies and Partition Functions of Small Molecules

Bond dissociation energies of organic molecules.

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 repres...

MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity

MSTor is a computer program for calculating gas-phase molecular partition functions and thermodynamic functions (standard state energy, enthalpy, entropy, free energy, and heat capacity at constant pressure) as functions of temperature by the multistructural approximation with torsional anharmonicity (MS-T). The MS-T approximation accounts for the coupling of torsions to one another and to over...

The Accurate Computation of Partition Functions in Non-rigid Molecules

A software tool for the computation of equilibrium properties in flexible, non-rigid, molecular systems is developed. The program can use semi-rigid and anharmonic models to obtain the rotational and vibrational contributions to the partition function. In addition, a semi-empirical procedure is developed to refine the partition function using experimental information. The program is employed to...

INTERACTION OF PROTEINS WITH SMALL MOLECULES

Bond dissociation energies

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...