- Settore: Software
- Number of terms: 862
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- Company Profile:
CambridgeSoft, based in Cambridge, Massachusetts, USA, is a cheminformatics software and consulting company. The company was founded in 1986 by Stewart Rubenstein, then a graduate student in chemistry at Harvard University, and has since remained independent. The company's historical main product ...
An elementary reaction is a reaction for which no Reaction Intermediates have been detected or need to be postulated in order to describe the chemical reaction on a molecular scale. An elementary reaction is assumed to occur in a single step and to pass through a single Transition State.
Industry:Software
A chemical species is an ensemble of chemically identical molecular entities (on the time scale of the observation).
Industry:Software
A group is a defined linked collection of atoms or a single atom within a molecular entity. (IUPAC 1997) (more) Note that a "group" is somewhat more specific or detailed than "substituent" or "ligand". "Substituents" can be composed of a collection of groups.
Industry:Software
A unimolecular reaction is a reaction where there is a single reactant molecular entity that is involved in the microscopic chemical event constituting an elementary reaction.
Industry:Software
A molecular entity is any constitutionally or isotopically distinct atom, molecule, radical, complex, conformer etc., identifiable as a separately distinguishable entity.
Industry:Software
A substituent is an atom or group of bonded atoms that can be considered to have replaced a hydrogen atom (or two hydrogen atoms in the special case of bivalent groups) in a parent molecular entity (real or hypothetical).
Industry:Software
A microscopic chemical event is a microscopic change involving molecular entities.
Industry:Software
A reaction mechanism (or equivalently, mechanism) is a detailed description of the process leading from the reactants to the products of a reaction, including a characterization as complete as possible of the composition, structure, energy and other properties of reaction intermediates, products, and transition states.
Industry:Software
A reaction sequence is a "suggested mechanism" that is based on incomplete experimental data. For many reactions, all mechanistic information is not available. It is not appropriate to use the term "mechanism" to describe a statement of the "probable" sequence in a set of stepwise reactions. That should be referred to as a "reaction sequence", and not a "mechanism."
Industry:Software
A composite reaction is a chemical reaction for which the expression for the rate of disappearance of a reactant involves rate constants of more than a single elementary reaction.
Industry:Software
