Related Experiment Video
Updated: May 27, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Accurate specification of molecular structures: the case for zero-order bonds and explicit hydrogen counting
1Molecular Materials Informatics, Inc., 1900 rue St. Jacques #302, Montréal, Québec, Canada H3J2S1. aclark@molmatinf.com
Abstract:
Most data structures used to represent molecular entities for cheminformatics are underspecified for purposes of representing nonorganic chemical species. Two extensions are proposed: allowing bond orders of 0 and adding an atom property to control the number of inferred attached hydrogen atoms. The case for these two extensions is made by demonstrating the effective representation of a number of unconventional bonding types that cannot be effectively represented by data structures currently in common use. A set of enhancements to the industry standard MDL CTfile format is proposed, which includes a backward compatibility mechanism to maximize interpretability by software that has not been updated to make use of the extensions.
More Related Videos
Related Concept Videos
Molecular Orbital Theory II
MO Theory and Covalent Bonding
Covalent Bonding and Lewis Structures
Hydrogen Bonds
Hydrogen Bonds
Hydrogen Bonds Control the World!
Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are unequally shared.
Molecular Models

