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 ReactionMolecularity (1.0.0) current version: 2.0.0 »

Source Notebook

The number of reactants involved in an elementary reaction

Contributed by: Sarah Ku

ResourceFunction["ReactionMolecularity"][rxn]

assign the molecularity for elementary reaction rxn.

Details

ReactionMolecularity accepts ChemicalReaction and PatternReaction inputs.
ReactionMolecularity returns "Unimolecular", "Bimolecular" or "Termolecular" depending upon the number of reactants (1, 2 or 3).
The number of reactants is the number of molecules needed on the left side of a reaction, with each counted by its stoichiometric coefficient.
Reactions with more than three reactants are not elementary reactions so Missing["NotAnElementaryReaction"] is returned.

Examples

Basic Examples

Compute the molecularity for a ChemicalReaction:

In[1]:=
ResourceFunction["ReactionMolecularity"][ ChemicalReaction[<|ChemicalInstance[ Entity["Chemical", "MolecularOxygen"], <|"Phase" -> "Gas"|>] -> 1, ChemicalInstance[ Entity["Chemical", "MolecularHydrogen"], <|"Phase" -> "Gas"|>] -> 1|> -> <|ChemicalInstance[ Entity["Chemical", "Water"], <|"Phase" -> "Gas"|>] -> 1|>]]
Out[1]=

Compute the molecularity for a PatternReaction:

In[2]:=
ResourceFunction["ReactionMolecularity"][ PatternReaction["[Na:1][Cl:2]>>[Na+:1].[Cl-:2]"]]
Out[2]=

Compute the molecularity for a ChemicalReaction:

In[3]:=
ResourceFunction["ReactionMolecularity"][ ChemicalReaction[<|ChemicalFormula[{"O" -> 1, "H" -> 1}, <|"NetCharge" -> -1|>] -> 1, ChemicalFormula[{"H" -> 1}, <|"NetCharge" -> 1|>] -> 1|> -> <|ChemicalFormula[{"H" -> 2, "O" -> 1}] -> 1|>]]
Out[3]=

Compute the molecularity for a ChemicalReaction:

In[4]:=
ResourceFunction["ReactionMolecularity"][ ChemicalReaction[<|Entity["Chemical", "ZincHydroxide"] -> 1, Entity["Chemical", "HydrogenChloride"] -> 1|> -> <|Entity[ "Chemical", "ZincChloride"] -> 1, Entity["Chemical", "Water"] -> 2|>]]
Out[4]=

Some reactions are not elementary:

In[5]:=
(* Evaluate this cell to get the example input *) CloudGet["https://www.wolframcloud.com/obj/f618dc13-5143-4576-9b1e-665770144782"]
Out[5]=

Publisher

Sarah Ku

Requirements

Wolfram Language 13.1 (June 2022) or above

Version History

  • 2.0.0 – 09 October 2024
  • 1.0.0 – 08 July 2024

Source Metadata

Related Resources

Author Notes

This submission is an outcome of the author's 2024 WSRP project.

License Information