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Active sites of molybdenum and tungsten enzymes, particularly mononucleartungsten formate dehydrogenase (FDH) have been theoretically investigatedtowards their interaction with CO2. Obvious {\pi} interaction has been foundbetween the 2e reduced metallodithiole moiety and the molecular CO2. This weak{\pi} bonding is predicated both at gas phase, noted as -6.0 kcal/mol andaqueous solvation level, -3.6 kcal/mol. Such interaction is not only limited toCO2, but also to the CO2 reduced product, i.e. formate, in the form of anion-{\pi} interaction, noted as -6.8 kcal/mol and -4.1 kcal/mol respectively in gasand aqueous solvation model. The Bailar twisted angles from 60o to 0o,governing structure preference of tungsten dithiolene from octahedron totriangle prism in their restricted structures, has been explored to evaluatesuch {\pi} in-terrelations with CO2 and formate. An octahedral structure with 3kcal/mol energy lower is preferred over the triangle prismatic when suchinteractions are concerned.

Theoretic Insight into CO2 Reduction at Active Sites of Molybdenum and  Tungsten Enzymes: a {\pi} Interaction between CO2 and Tungsten Bis-Dithiolene  Complexes