Electronic Database on Experimental Bond Dissociation Energies of Organic Compounds

Abstract

The presented web database on experimental homolytic bond dissociation energies in organic compounds is intended for use by a wide range of theoreticians and practitioners in free access. The paper provides a brief overview of the sources of the dissociation energies of bonds of organic molecules, which are calculated theoretically, measured experimentally and estimated from kinetic and thermochemical experimental data, their presentation in the Internet database. A web database on homolytic bond dissociation energies of organic compounds is presented. The reported bond dissociation energies are calculated from experimental kinetic and thermochemical data. Descriptions of experimental data sources, classes of organic compounds and calculation methods are given. The logical structure of the database and the description of the main fields of its tables are given. The main search form of the database interface is presented and an example of a search result for a specific organic compound is given. Bond dissociation energies are calculated at a temperature of 298.15 K, which is usually absent in most sources. The analogs of the present base are inferior to the latter in taking into account temperature correlations. Currently, work is underway to analyze and analyze the published data taking into account the entropy effects.