A matrix isolation and ab initio study of the C2H2-MeOH complex

Hydrogen-bonded complexes Of C2H2-MeOH were studied using matrix isolation infrared spectroscopy and computational methods. Our computations at the B3LYP/6-31++G** level located two minima on the potential surface. The global minimum corresponded to a n-sigma complex, where C2H2 serves as the proton donor to McOH. The second minimum corresponded to a weaker H-pi complex, where MeOH was the proton donor to the pi cloud of C2H2. The stronger n-sigma complex appeared in both Ar and N-2 matrixes, whereas the weaker H-pi complex was observed only in a N-2 Matrix at temperatures below 20 K. AIM analysis was also performed to understand the nature of the interactions in these complexes. (c) 2006 Elsevier B.V. All rights reserved.