Chemical Representations
Chemical Representations
Out[]=
For each molecular entity a wide range of properties can be measured and stored. Since only a subset of those properties are required to answer any particular chemical question, many different chemical representations have been developed in chemistry. These representations allow one to quickly communicate just the right amount of information. Knowing which chemical representation is relevant in a given chemical context is the foundation of good chemical intuition and computation.
Atomic
Atomic
If only atomic or isotopic properties are required an is the necessary representation.
A seaborgium atom:
Atom["Sg"]
Out[]=
Atom[Sg]
Mass Composition
Mass Composition
When only mass, charge and elemental composition properties are required a is the correct representation.
The chemical formula for uranyl tetrahydroxide dianion:
ChemicalFormula["UO2(OH)4-2"]
Out[]=
Structural
Structural
If both structural information and mass composition properties are required a is the necessary representation.
A molecule of bromobenzene:
Molecule["bromobenzene"]
Out[]=
Molecule
A peptide sequence containing sixty-three amino acids:
BioSequence["Peptide","ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFF"]
Out[]=
BioSequence
Experimental
Experimental
If experimentally measured properties are necessary then a built in is the necessary representation.
The melting point of fructose:
Out[]=
Mixed
Mixed
When how much of a molecular entity is present or properties from different representations are needed use a .
An experimentally measured melting point:
ChemicalInstance[ChemicalFormula["H2Se"],<|QuantityVariable["MeltingTemperature"]->Quantity[Around[-63.73,0.01],"DegreesCelsius"]|>]
Out[]=
ChemicalInstance,
MeltingTemperature
A measured amount of ferrocene:
ChemicalInstance,Quantity[Around[930.1,0.1],"Milligrams"]
Out[]=
ChemicalInstance,
Out[]=
