Understanding chemical reactions at the electronic level are the most desirable dream of a chemist. Electronic structure theories and Quantum dynamics are frequently employed to fulfill these requirements. However, the exact interpretation of a chemical reaction in terms of its electron flow during the bond breaking or bond making of a chemical reaction is a formidable task, particularly, where the Born-Oppenheimer approximation is not applicable and non-adiabatic quantum effects become predominant. To go beyond these issues, a combined electron and nuclear dynamics may be implemented as described by the time-dependent Schrödinger equation (TDSE) which corresponds to multicomponent equations of motion for the molecular wave-function. Unfortunately, an exact solution to these equations is only possible for a model system or a system of few electrons and nuclei in very low dimensions. To bring these limitations under control, an adept attempt has been contemplated within the applicable theoretical arena and technical territory without forcing further computational complexities. This methodology involves electronic structure analysis at variable geometry along the reaction path and is termed Intrinsic Reaction Coordinate trapping. Intrinsic Reaction Coordinate (IRC) is acquainted as the lowest energy path on the potential energy surface (PES) that connects the reactants to the product(s) through a transition state. It is trivial to construct the intermediate geometries along the reaction path using available computational chemistry programs. By capturing and analyzing the electron density distribution of frontier molecular orbitals at different geometries along the reaction path, the exact electron flow of the reaction could be affirmed. A computation of time-dependent density distribution at these geometries will give the behavioural change in optical absorbance of the molecules along the reaction path. Since orbital pictures are taken at different geometries, the electron flow observed in this study will differ from electron dynamic calculations which operate within BO approximation. These new approaches to analyzing a chemical reaction are employed for the sequestering of atmospheric nitrogen employing DFT-based designed heterocyclic carbenes.