Reaxys (HC): Text-Based Properties Searching

Suggested text search terms for quick search; 

• Substance properties
• Substance names
• Documents ex. "Published by University of Pennsylvania"
• Reactions

The categories are Basic Indexes, substance Identification information, Physical Properties, Spectra, Pharmacological Data , Ecotoxicology, Other, Reactions and Bibliography 

• When you expand each category, the most popular choices will immediately be displayed, but you can click on the More+ button to see all of the rest of the choices in alphabetical order.
• It is also possible to search for the desired property using the search line directly above the list of possible search fields. 
• Note: Some experimentation is necessary, different fields tend to name their properties in slightly differently ways

• Once you have located the property that you want, click on it to add it to the search in the center of the screen.  All fields on the form will be combined using a Boolean AND operator, unless you change them. ​

You can select a different operator to combine your property fields by clicking the arrow next to the AND.  The operators available are:

• AND allows you to search for both Term 1 and Term 2.  Both terms must be present anywhere in the record for it to be retrieved.
• OR allows you to search for synonyms.  A search for “Term 1 OR Term 2” will retrieve records that have either Term 1 or Term 2.
• NOT is the operator of exclusion.  If you search for “Term 1 NOT Term 2”, you will retrieve all records containing Term 1 that do not also contain Term 2.
• PROXIMITY allows you to search for two terms within the same field of the record.  If you search for “Boiling Point 1 PROXIMITY Boiling Point Pressure 2”, you will find only those records in which Boiling Point 1 was observed at Boiling Point Pressure 2.

Identification

The fields within the Identification category are fairly standard but there are some either difficult to understand or useful fields in this category.

• Linearized Structure Formula - a linear representation of the structure of the compound, for example the linearized structural formula is (((CH₃)2 CH)2C6H3NCH)2NiBr2 for the molecule below:

• Fragment Molecular Formula - an incomplete molecular formula
• Element Symbol - search for a substance containing an element of interest
  • Note: Use proper capitalization 
•  Element Count. - exactly how many of a given element must be present in the substance.

Physical Properties

Searching for Crystal Structure Information

There are four different methods of searching for crystal structures and shapes in Reaxys.

• Crystal Property Description – This field contains two useful sub-fields:
  • Point Group - a group of symmetry operations which leave at least one point unmoved
  • Colour & Other Properties - most qualitative method of describing a crystal shape (rods, spheres, needles, etc) and color data. 
    • Note: When searching by color, it is important to use right- and left-handed truncation because there is no standard terminology.
• Crystal Phase –information about the crystal growth, properties, transition thermodynamics, and spin, as well as the dimensions of the unit cell.
• Crystal System – This divides the crystals along the seven standard types,(cubic, tetragonal, orthorhombic, trigonal, hexagonal, monoclinic, and triclinic)
• Space Group – description of the symmetry of the crystal in alphabetical order
  • Note - the dimensions and angles of the unit cell of the crystal are browseable but not searchable.
• Interatomic Distances and Angles –  self explaintory 

Other Useful Physical Properties

• Further Information – This field includes two searchable subfields.
  • Description - Behavior as Catalyst, Behavior as Inhibitor, Colloid Chemical Behavior, Polymerisation, Reaction of Component Surface, Reaction with Substance Classes, and Solvation/Hydration 
  • Additional Description -Ecological Data, Economical Data, Health Protection, History, and Occurrence in Nature
• Magnetic Data – ferromagnetism, antiferromagnetism, magnetic moment
• Other Thermochemical Data – Gibbs free energy
• Molecular Deformation – Anharmonicity Constants, Centrifugal Distortion, Coriolis Coupling Constants, Force Constants, Fundamental Vibrations, Rotational Constants, and Vibration Rotation Interaction Constants

Other -  fields that don’t really fit in any of the other categories 

• Isolation from Natural Product
• Transport and Distribution
• Quantum Chemical Calculations
  • Properties- 68 properties listed, including atomic distances and angles, band structure, bond moment, circular dichroism, dipole moments, electronic energy levels
  • Methods of calculation.
  • Ab initio calculations (lcao, go scf, dim, samo, x-alpha, hartree fock)
  • Electron correlation and ci calculations
  • Empirical methods
  • Further quantum chemical calculations
  • Other semi-empirical calculations (hueckel, ppp)
  • Relativistic calculations
  • Semi-empirical ndo calculations (cndo, indo, mindo, pcilo)
  • Statistical model calculations (Thomas-Fermi, Thomas-Fermi-Dirac)
  • Valence bond calculations