Formation of 2-imino-malononitrile and diaminomaleonitrile in nitrile rich environments: A quantum chemical study

► DAMN and DAFN formation by radical-radical and radical-molecule interaction schemes. ► Reaction pathways of formation of molecules of astrochemical interest. ► Simpler route of AICN and adenine formation suggested by quantum mechanical methods. ► Spectroscopic parameters of neutral intermediate 2-imino-malononitrile determined.