Currently, one of the hottest subjects in scientific world is the study of noncovalently bonded interactions. In this regard, numerous pamphlets of such systems have been studied [1]. CF2Cl2 is one of chlorofluorocarbons (CFCs) species which is usually used as foaming, blowing or extinguishing agent etc. In addition to greenhouse influences, this molecule has an important role on the depletion of the ozone layer as the most effective natural barrier for the incoming UV radiation. On the other hand, hydrogen cyanide forms of limited doses from many combinations of hydrogen, carbon, and ammonia. HCN is also obtainable from fruits that have a pit, such as apples, cherries, apricots and bitter almonds, from which almond oil and flavouring are made. Methylidynephosphane (HCP), also known as methinophosphide and phosphaethyne, was synthesized for the first time in 1961 by Gier working at the Du Pont Co. in Delaware [2] and was the first molecule reported with a triple bond between carbon and phosphorus. Due to the simplicity of its structure and the fact that HCP is the phosphorus analog of HCN, this molecule has been investigated extensively both experimentally and theoretically. In the present work, we inquire about the nature of the complexes including CF2Cl2 molecule with isostructural species of HCN and HCP.
