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The DFT analysis demonstrates that complexes with low \u03b1R values form weaker M\u2212H bonds, enhancing catalyst reactivity with the elongation of M\u2212H bond. The analysis further displays excellent catalytic performance for Mn\u2212H<jats:sub>2<\/jats:sub>tpda (\u0394E=20.3\u2005kcal\/mol), Fe\u2212H<jats:sub>2<\/jats:sub>tpda (\u0394E=21.0\u2005kcal\/mol) and Co\u2212H<jats:sub>2<\/jats:sub>tpda (\u0394E=23.6\u2005kcal\/mol) for CO<jats:sub>2<\/jats:sub> to formic acid formation. The Co\u2212H<jats:sub>2<\/jats:sub>tpda (\u0394E=16.7\u2005kcal\/mol) is comparatively better than Mn\u2212H<jats:sub>2<\/jats:sub>tpda (\u0394E=20.7\u2005kcal\/mol) and Fe\u2212H<jats:sub>2<\/jats:sub>tpda (\u0394E=19.6\u2005kcal\/mol) in formaldehyde formation. All three catalysts exhibit excellent catalytic performance in the conversion of formaldehyde to methanol. 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