https://doi.org/10.1351/goldbook.R05168
A geometric parameter that changes during the conversion of one (or more) reactant
molecular entities
into one (or more) product molecular entities and whose value can be taken for a measure of the progress of an
elementary reaction
(for example, a
bond length
or bond
angle
or a combination of bond lengths and/or bond angles; it is sometimes approximated by a non-geometric parameter, such as the
bond order
of some specified bond). In the formalism of '
transition-state theory
', the reaction coordinate is that coordinate in a set of curvilinear coordinates obtained from the conventional ones for the reactants which, for each
reaction step
, leads smoothly from the configuration of the reactants through that of the
transition state
to the configuration of the products. The reaction coordinate is typically chosen to follow the path along the
gradient
(path of shallowest ascent/deepest descent) of potential energy from reactants to products. The term has also been used interchangeably with the term
transition coordinate
, applicable to the coordinate in the immediate vicinity of the potential energy maximum. Being more specific, the name
transition coordinate
is to be preferred in that context.
See also:
potential-energy profile
,
potential-energy reaction surface
,
minimum-energy reaction path
Sources:
PAC, 1994, 66, 1077. (Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994)) on page 1158 [Terms] [Paper]
PAC, 1996, 68, 149. (A glossary of terms used in chemical kinetics, including reaction dynamics (IUPAC Recommendations 1996)) on page 183 [Terms] [Paper]