Combinatorial Chemistry and Molecular Networking as the Consequence of the Separation of Conformation and Reaction Subspaces for Multivariable Potential Energy Functions

JULS Volume 10, Issue 1

Darius Hung1, Anita Rágyanszki2, Natalie J. Galant1, Imre G. Csizmadia1,2

1 Department of Chemistry, University of Toronto, Toronto, Canada
2 Department of Chemical Informatics, Faculty of Education, University of Szeged

Corresponding Author: Darius Hung (darius.hung@mail.utoronto.ca)

Abstract

Formaldehyde is a critically important species with implications in many processes such as isotope enrichment, air pollution, and synthesis of carbohydrates. Oxygen donor substituted carbenes have not been thoroughly studied, one prime example being hydroxymethylene. Hydroxymethylene is a key intermediate in the chemistry of formaldehyde tautomerization. This carbene intermediate is considered to be the parent of alkooxycarbenes, a family of compounds-which lie at the core of transition metal carbene chemistry. The ability to isolate and observe this highly unstable species is limited, therefore finding novel methods to study this species has always been an area of strong interest. The following study focuses on the conformational and reactive subspaces of this elusive molecule. The study successfully bridged the two subspaces, that are otherwise variedly distinct, by finding a commonality point. The subspaces were first analyzed and then compared. The commonality point was found to be the trans isomer of hydroxmethylene. The success of this study lays the groundwork for future work on combining reactive and conformational subspaces for larger, more complex molecules such as proteins of interest to better describe potential energy surfaces, hypersurfaces as well as conformation and reaction characteristics. More specifically, this study has particular implications on biological reactions that contain conformational modifications such as a cis-trans isomerization. Therefore the results of this investigation can be applied to a wide array of molecules within the life sciences.