title: Hydrogen peroxide clusters: the role of open book motif in cage and helical structures.
abstract: Hartree-Fock (HF) calculations using 6-31G*, 6-311++G(d,p), aug-cc-pVDZ, and aug-cc-pVTZ basis sets show that hydrogen peroxide molecular clusters tend to form hydrogen-bonded cyclic and cage structures along the lines expected of a molecule which can act as a proton donor as well as an acceptor. These results are reiterated by density functional theoretic (DFT) calculations with B3LYP parametrization and also by second-order Møller-Plesset perturbation (MP2) theory using 6-31G* and 6-311++G(d,p) basis sets. Trends in stabilization energies and geometrical parameters obtained at the HF level using 6-311++G(d,p), aug-cc-pVDZ, and aug-cc-pVTZ basis sets are similar to those obtained from HF/6-31G* calculation. In addition, the HF calculations suggest the formation of stable helical structures for larger clusters, provided the neighbors form an open book structure.
authors: Chemical Laboratory, Central Leather Research Institute, Adyar, Chennai, India 600 020.
authors: M
authors: M
authors: Elango
authors: R
authors: R
authors: Parthasarathi
authors: V
authors: V
authors: Subramanian
authors: C N
authors: CN
authors: Ramachandran
authors: N
authors: N
authors: Sathyamurthy