Original scientific paper

Global Molecular Identification from Graphs. Main-group Triatomic Molecules

Jonathan Geach ; Southern Adventist University, Collegedale, TN 37315, USA
Chris J. Walters ; Southern Adventist University, Collegedale, TN 37315, USA
Bryan James ; Southern Adventist University, Collegedale, TN 37315, USA
Ken E. Caviness ; Southern Adventist University, Collegedale, TN 37315, USA
Ray A. Hefferlin ; Southern Adventist University, Collegedale, TN 37315, USA

Abstract

It is required that molecules with a given graph and with covalent, coordinate-covalent, and ionic bonding contain closed-shell atoms. This requirement results in an equation for each atom, which States that the number of valence electrons pertaining to it before bonding, plus those made available to it in the bonding processes, close its valence shell. Solving the equations results in identifying the atoms and the bond orders of the Lewis diagrams. The algebraic procedure can identify new species. Some of them may be considered impossible (for instance, with high steric strain), or may be transitory, or may be found only under the most unusual conditions. Lists of triatomic molecules, clusters, and resonances found by solving the equations is presented. Closed-shell molecules lie on parallel planes in their Chemical spaces, namely those on which isoelectronic molecules are located.

Keywords

closed-shell molecules; stoichiometric molecules; octet rule; lewis diagrams; bonding data prediction; data mining; graphs; Chemical space; periodic systems of molecules; education

Hrčak ID:

127527

URI

https://hrcak.srce.hr/127527

Publication date:

3.6.2002.

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