The complexes of phenyl acetylene with HF, H 2 O, and NH 3 : An ab initio study

Phenyl acetylene complexes with HF, H 2 O, and NH 3 are investigated with ab initio molecular orbital calculations using the 6‐31G Gaussian basis set. HF is found to form a π complex, whereas H 2 O and NH 3 form σ complexes. Observations of experimental spectroscopic shifts are rationalized.