An ensemble of chemically identical molecular entities that can explore the same set of molecular energy levels on the time scale of the experiment. The term is applied equally to a set of chemically identical atomic or molecular structural units in a solid array. For example, two conformational isomers may be interconverted sufficiently slowly to be detectable by separate NMR spectra and hence to be considered to be separate chemical species on a time scale governed by the radiofrequency of the spectrometer used. On the other hand, in a slow chemical reaction the same mixture of conformers may behave as a single chemical species, i.e. there is virtually complete equilibrium population of the total set of molecular energy levels belonging to the two conformers. Except where the context requires otherwise, the term is taken to refer to a set of molecular entities containing isotopes in their natural abundance. The wording of the definition given in the first paragraph is intended to embrace both cases such as graphite, sodium chloride or a surface oxide, where the basic structural units may not be capable of isolated existence, as well as those cases where they are. In common chemical usage generic and specific chemical names (such as radical or hydroxide ion) or chemical formulae refer either to a chemical species or to a molecular entity.
See also: chemical species (of an element)
PAC, 1994, 66, 1077. 'Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994)' on page 1096 (https://doi.org/10.1351/pac199466051077)
PAC, 1996, 68, 2193. 'Basic terminology of stereochemistry (IUPAC Recommendations 1996)' on page 2202 (https://doi.org/10.1351/pac199668122193)