Isodesmic reactions

Isodesmic reactions describe chemical reactions in which the type and number of bonds are retained.

In the theoretical prediction of reaction energies, errors in the calculation methods are more significant, since reaction energies are small quantities in terms of magnitude compared to the energies, the difference between which they result. Systematic errors generally cancel each other out in the formation of differences. Thus, in theoretical chemistry it makes sense to characterize reactions according to the type of systematic error , the influence of which can be neglected when calculating the reaction energy.

definition

In an isodesmic (bond-maintaining) reaction, the type and number of bonds remain constant. Isodesmic reactions are a subset of the isogyric reactions .

Example:

${\displaystyle \mathrm {H_{3}COCH_{3}+H_{2}O\longrightarrow 2CH_{3}OH} }$

literature

• Frank Jensen: Introduction to computational chemistry . Wiley, Chichester 1998, ISBN 0-471-98425-6 .
• Warren J. Hehre, R. Ditchfield, L. Radom, John A. Pople: Molecular orbital theory of the electronic structure of organic compounds. V. Molecular theory of bond separation . In: Journal of the American Chemical Society . tape 92 , no. 16 , August 1970, p. 4796-4801 , doi : 10.1021 / ja00719a006 .