Theoretical study of molecular interactions of phosphorus ylide with hypohalous acids HOF, HOCl and HOBr

► We study the H⋯C, X⋯C, H⋯X, H⋯O, and F⋯P interactions between H3PCH2 and HOX molecules. ► We study hydrogen bonding, halogen bonding and blue shift of PH bond in HOXPH3CH2 complexes. ► Phosphorous ylides and hypohalo acids potentially are both hydrogen bond acceptor and hydrogen bond donor molecules. ► In this work halogen bond as well as hydrogen bond complexes of this molecules have been investigated.