The group equivalent reaction: An improved method for determining ring strain energy

Abstract

An algorithm for choosing adequate reference systems for ring strain energy by making a modification to the standard homodesmic reaction scheme.

Substituent effects on steric strain

“…In order to answer the second question, ring strain energies (RSE) of the parent and substituted molecules were calculated using group equivalent approach [8] and the results are presented in Table 2.…”

Nanomechanics of Bidentate Thiolate Ligands on Gold Surfaces

“…To rationalize the observed behavior, ring strain energies (RSEs) for the cyclic disulfides were calculated (according to the group equivalent reaction procedure [54]) and are also compiled in Table I. A good correlation was found between RSE and £ des values with the exception of C l, for which a slight over binding is observed (see the SM for details).…”

Integrating process safety with molecular modeling-based risk assessment of chemicals within the REACH regulatory framework: Benefits and future challenges

“…The total ab initio enthalpies of the species are usually converted into enthalpies of formation employing various reaction schemes such as atomization [29], isodesmic [20], homodesmic [30], bond separation [31], group equivalent [32], group additivity [33], ring conserved isodesmic reactions [34], etc. The procedure is illustrated next employing the isodesmic reaction schemes.…”