Ab initio investigation of the competition of pnicogen, halogen, and hydrogen bonds resulting from the interactions between cyanophosphine and hypohalous acids.

Context: The complexes formed as a result of the interactions between cyanophosphine (CP, HPCN) and hypohalous acid molecules (HOX, X = F, Cl, Br, and I) were studied by employing ab initio computations conducted at the MP2/aug-cc-pVTZ level. Three types of complexes were acquired (I, II, and III) as a result of the (O∙∙∙P) pnicogen bond, the (N∙∙∙H) hydrogen bond, and the (N∙∙∙X) halogen bond interaction, respectively. The results of harmonic vibrational frequency calculations with no imaginary frequencies confirmed the structures as minima.

Competition of hydrogen, tetrel, and halogen bonds in COCl-HOX (X=F, Cl, Br, I) complexes.

The present study investigates the competition between hydrogen, halogen, and tetrel bonds from the interaction of COCl with HOX using quantum chemistry simulations at the MP2/aug-cc-pVTZ computational level, in which five configurations were optimized, including adducts I -V. Two hydrogen bonds, two halogen bonds, and two tetrel bonds were obtained for five forms of adducts. The compounds were investigated using spectroscopic, geometry, and energy properties.