Ab initio molecular orbital study of the insertion of H2 into POSS compounds 2: the substituent effect and larger cages.
The insertion of H2 molecules into the substituted cubic oligomeric silsesquioxanes (POSS), R8T8, [RSiO1.5]8; R = F, Li, CH3, and SiH3, was investigated in comparison with the parent H compound, [HSiO1.5]8, at the HF and second order perturbation theory (MP2) methods. Also investigated were the stabilities of isomers of larger size of POSS, T14 ([HSiO1.5]14), and T16 ([HSiO1.5]16), and the same reaction for them. Furthermore, the possibility of the encapsulation of multiple H2 molecules is discussed for T14 and T16.
Kudo
Takako
T
Department of Chemistry and Chemical Biology, Graduate School of Engineering, Gunma University, Kiryu 376-8515, Japan. tkudo@sci.gunma-u.ac.jp
D006858:Hydrofluoric Acid / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry*; D015394:Molecular Structure; D017646:Organosilicon Compounds / Q000737:chemistry*; D011789:Quantum Theory
D017646:Organosilicon Compounds; D006859:Hydrogen; D006858:Hydrofluoric Acid