Hydrogen peroxide acts as a significant oxidant in atmospheric phases, as bleaching agents etc; and bonding and reactivity of such a species is always very important. To solvate and carry such an important species, peroxosolvates are important and forms through hydrogen bonding interactions of Hydrogen Peroxide (HP) with different organic compounds. Our DFT calculations showed that stereoelectronically rich heterocyclic compounds having one or more electronegative heteroatoms can have strong hydrogen bonding interactions with such species, which may lead to design of new peroxosolvates. Interactions of 1, 2 and 4 HP with the stable heterocyclic compounds have been calculated. Interactions through the Nitrogen site and with the 1,4- substrates are more favorable for 1 and 2 HP interactions. For 4 HP interactions all the systems showed very high HBE, with 1,3- interactions showing higher HBE.

Keywords : Density Functional Theory; Hydrogen Peroxide Solvates or Peroxosolvates; Heterocyclic Systems; Hydrogen Bonding Interactions.