Theoretical Study On The Possibility Of Formaldehyde Oxidation By Superhalogens

Superhalogens are long known for being powerful oxidizing agents.In 1962,Bartlett et al.discovered that the superhalogen PtF₆ could oxidize the noble gas xenon?Xe?to form the ionic compound Xe⁺[PtF₆]^-.In their subsequent studies,they found that PtF₆ can also oxidize O₂ molecules,showing super strong oxidation properties.In2013,Skurski et al.tried to use superhalogen molecules BF₄ and AlF₄ to deoxidize small clusters of water molecules,and found that electron transfer occurred between them,forming ionic complexes[?H₂O?_n]⁺[BF₄]^-and[?H₂O?_n]⁺[AlF₄]^-?n=1-4?.Formaldehyde?HCHO?is also known as anthaldehyde,is a colorless gas,has a special pungent smell,has a stimulating effect on the eyes,nose.The main harm of formaldehyde is its irritating effect on skin mucosa.The formaldehyde content of newly decorated room is higher,is the main inducement of numerous diseases,long-term exposure to formaldehyde will increase the chance of suffering from cancer.The elimination and transformation of formaldehyde have always been the subject of scientific research.Inspired by the recent work on superhalogen conversion of refractory molecules into ionic compounds,we made the first attempt to investigate the feasibility of oxidizing formaldehyde?HCHO?with superhalogen molecules in this work.Based on density functional theory?DFT?calculations,the compounds formed between HCHO and different superhalogens?SH=MgF₃,BF₄,AlF₄,GaF₄,InF₄,and SbF₆?have been studied.Charge flow analysis shows that no matter in which form the two molecules are combined,electrons are transferred from the formaldehyde molecule to the superhalogen.Under the action of superhalogen,the formaldehyde molecule is either decomposed to formyl,or the C=O double bond is activated,creating the possibility for its conversion into other types of substances.For example,one of the isomers of a superhalogen-formaldehyde compound can react via a single molecule to generate alcoholic free radicals.These alcohol radicals can further self-dimerize and generate glycol molecules.Thus,superhalogens are not only capable of oxidizing HCHO molecule but have the potential to convert the latter to less harmful products.