Regarding Life’s chemistry, chemical industry, and technology, one recognizes the role of transition metals while in astrochemistry, transition metals receive less attention. However, due to the unique catalytic properties of transition metals, under opportune physico-chemical conditions “fine astrochemicals” are proposed to be synthesized by metal centers with free valences. The opening of this “Pandora’s astrochemical box”, allows sophisticated reactions such as the regioselective synthesis of organic molecules. One important example of a regioselective process is the formation of linear and branched molecules of fundamental interest in astrochemistry. By means of computational methods [DFT, MP2-F12, DLPNO-CCSD(T)], an Fe+ and Ni0 center are bound to a model silica surface (POSS-polyhedral-silsesquioxane, Figure below) where two reactions are considered: propene hydroformylation and hydrocyanation, with propene working as minimal model of a C=C bond to give the two regioisomers: n-butyraldehyde iso-butyraldehyde H3C-CH=CH2 + 2H + CO→CH3-(CH2)2-CHO + (CH3)2-CH-CHO n-propyl-cyanide iso-propyl-cyanide H3C-HC=CH2 + H + CN→H3C-CH2-CH2-CN + H3C-CH(CN)-CH3 Because of the chemical reactivity of both aldehydes and cyanides, the ratio between branched:linear (b/l&gt;1) is an important clue to understand the presence and possible excess of one regioisomer in astrochemical environments such as meteorites.

Formation of “fine astrochemicals”: A computational study of propene regio hydroformylation and hydrocyanation by Fe and Ni centers bond to silica surfaces

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