Open AccessWeb database on bond dissociation energies of organic compounds
Author(s) -
Vladimir Evgen'vich Tumanov,
A. I. Prokhorov
Publication year - 2021
Publication title -
naučnyj servis v seti internet
Language(s) - English
Resource type - Conference proceedings
ISSN - 2618-9542
DOI - 10.20948/abrau-2021-21
Subject(s) - dissociation (chemistry) , database , computer science , chemistry , the internet , bond energy , homolysis , bond dissociation energy , organic molecules , molecule , computational chemistry , world wide web , radical , organic chemistry
The article presents a scientific service on the Internet "Bond Dissociation Energies of Organic Compounds Database". This web database contains experimental values of dissociation energies of homolytic bonds. The service is intended for use by a wide range of chemists, theorists and practitioners in the open access on the Internet. The paper provides a brief overview of the literature sources of the dissociation energies of bonds of organic molecules, which are calculated theoretically, measured experimentally and estimated from kinetic and thermochemical experimental 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 architecture of the web database is presented. The main search form of the database interface is presented and examples of search results for a specific organic compound and a fragment of a chemical formula are given. For most compounds, the values of the bond dissociation energy are given at a temperature of 298.15 K, which is usually absent in most sources (taking into account temperature correlations). Currently, work is underway to analyze the published data taking into account the entropy effects.