Executive Summary : | The research focuses on the conversion of small molecules like alkane, alkyenes, CO2, aldehyde or ketone, H2, and N2 into useful chemicals or fuels. These molecules are abundant in nature but are less reactive due to their electronic structure and strong chemical bonding. The study aims to explore the reaction mechanism, electronic processes, experimental findings, and potential outcomes under suitable changes in the reaction course. Transition metal complexes are well-known catalysts for activating small molecules, but main-group compounds have been neglected for designing efficient catalysts. However, the successful synthesis and isolation of novel compounds with heavier main-group elements, such as heavier homologues of alkene & alkyene, benzene, ketone, and carbene, have opened new areas of chemistry. These heavier compounds exhibit interesting reactivity for activating small molecules like H2, NH3, CO, CO2, and molecules with double, triple bonds and C-H bonds. Theoretical exploration of new catalytic cycles is an important step in developing main-group-based catalysts. Further study is warranted for the activation of other small molecules with possible heavier analogues of these main-group elements. |