Difference between revisions of "Molecular Glossary of Terms"

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== Energetics ==
 
== Energetics ==
  
'''Ionization Potential(IP):''' The energy required to oxidize a molecule.
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'''Ionization Potential(IP):''' The energy required to oxidize a molecule. AKA '''Ionization Energy (IE).'''
  
 
'''Electron Affinity(EA):''' The energy required to reduce a molecule.
 
'''Electron Affinity(EA):''' The energy required to reduce a molecule.

Revision as of 21:42, 20 September 2016

Molecules Explorer

Formula

IUPAC International Chemical Identifier(InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web. For more info please refer to InChI Wikipedia

Simplified molecular-input line-entry system (SMILES) is a specification in form of a line notation for describing the structure of chemical species using short ASCII strings. For more info please refer to SMILES Wikipedia

Structure

Point group: The symmetry of the molecular system in Schoenflies notation

Chemistry

Charge: Net charge of the system

Energetics

Ionization Potential(IP): The energy required to oxidize a molecule. AKA Ionization Energy (IE).

Electron Affinity(EA): The energy required to reduce a molecule.

The IP and EA are two of most important properties of an electrolyte component. For a salt or solvent, these properties can determine the electrochemical window, which limits the potential within which the battery can operate. For redox active molecules, it is a proxy for the oxidation/reduction potential, which determines the operating voltage of a redox flow battery.

References

The Electrolyte Genome project: A big data approach in battery materials discovery