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Chemical space of the singlet C4H8O2 species. A systematic theoretical analysis on their structural and thermochemical properties

  • The goal of this study was to explore and define the thermodynamic properties of one of the subspaces of ‘chemical space’ using a mixture of graph theory and theoretical chemistry tools. Therefore, all possible mo- lecular structures with C4H8O2 stoichiometry were generated, considering constitutional isomers and molecular complexes. The thermodynamic properties of the obtained isomers have been obtained by G3MP2B3 protocol. The classification of the obtained isomers was simplified by using thermodynamic maps, which is an effective method for the comparison of thermodynamic stability for entities of complex molecular systems. Modern computational methods can be used to understand larger systems, which has made it possible to characterize a chemical subspace not only by selecting individual entities, but also as a whole. With this pro- cedure one can catch a glimpse into the diversity of a molecular system and predict further uses of newly discovered molecules or design molecules with predefined properties.
Author:Zsofia Borbala RozsaORCiD, Anita RagyanszkiORCiD, Bela ViskolczORCiD, Milan SzoriORCiD
Document Type:Article
Parent Title (English):Computational and Theoretical Chemistry
First Page:114162
Year of first publication:2023
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