Three-dimensional configurations of organic/inorganic hybrid nanostructural blocks (I).A quantum mechanical investigation for ladder-like structure of vinylsilsesquioxane  

作　　者：ZHANG Xingwen1,2, HU Lijiang1, HUANG Yudong1, SUN Dezhi2 & SUN Yi3 1. Department of Applied Chemistry,Harbin Institute of Technology, HUANG Yudong, Harbin 150001, China 2. Department of Environmental Engineering, Harbin Institute of Technology, Harbin 150001, China 3. Department of Experimental Mechanics,Harbin Institute of Technology, Harbin 150001, China 

出　　处：《Science China Chemistry》2004年第5期388-395,共8页中国科学（化学英文版）

摘　　要：The organic/inorganic hybrid nanostructural vinylsilsesquioxanes (VSSO) were prepared from the hydrolytic condensation of vinyltrimethoxysilane (VMS). The proposed formu- las of VSSO were assigned with standard spectroscopic techniques, FTIR, NMR (1H, C and 13 29Si) and MALDI-TOF MS, and a generic formula of the SSO, Tn(OH)x(OR’)y(x, y = 0, 1, 2…; n = 1, 2…; T = RSiO1.5 ?(x+y)/2n). Geometric parameters (Si-O and Si-C bond lengths, Si-O-Si and O-Si-O bond angles) and total energies of the multi-structures of VSSO were calculated by a quantum mechanical investigation and molecular symmetries. According to the results of the calculation, most molecules had stabler ladder structures than the cage isomers, therefore, the most probably reasonable and optimum structure of the VSSO system was the ladder type.The organic/inorganic hybrid nanostructural vinylsilsesquioxanes (VSSO) were prepared from the hydrolytic condensation of vinyltrimethoxysilane (VMS). The proposed formu- las of VSSO were assigned with standard spectroscopic techniques, FTIR, NMR (1H, C and 13 29Si) and MALDI-TOF MS, and a generic formula of the SSO, Tn(OH)x(OR')y(x, y = 0, 1, 2…; n = 1, 2…; T = RSiO1.5 ?(x+y)/2n). Geometric parameters (Si-O and Si-C bond lengths, Si-O-Si and O-Si-O bond angles) and total energies of the multi-structures of VSSO were calculated by a quantum mechanical investigation and molecular symmetries. According to the results of the calculation, most molecules had stabler ladder structures than the cage isomers, therefore, the most probably reasonable and optimum structure of the VSSO system was the ladder type.

关 键 词：VINYLTRIMETHOXYSILANE (VMS)  SILSESQUIOXANES (SSO)  sol-gel process  quantum mechanical calculation  MNDO. 

分 类 号：TB383[一般工业技术—材料科学与工程]