Matrix isolation and ab initio study of the hydrogen-bonded H2O2-CO complex

The structure, energetics, and infrared spectrum of the H2O2-CO complex hav e been studied computationally with the use of ah initio calculations and e xperimentally by FTIR matrix isolation techniques. Computations predict two stable conformations for the H2O2-CO complex, both of which show almost Li near hydrogen bonds between the subunits. The carbon-attached HOOH-CO compl ex is the lower-energy form, and it has an interaction energy of -9.0 kJ mo l(-1) at the CCSD(T)/6-311++G(3df,3pd)//MP2/6-311++G(3df,3pd) level. The hi gher-energy form, HOOH-OC, has an interaction energy of -4.7 kJ mol(-1).