Alkoxysiloxane Oligomer as Reference of Density Functional Theory Calculation for Si-29-NMR Sol-Gel Chemistry

作者：Sugimura Natsuhiko^*; Yatsu Takahiro; Igarashi Yoko; Shibue Toshimichi

来源：Bunseki Kagaku, 2015, 64(5): 379-383.

• density functional theory
• sol-gel chemistry
• Si-29-NMR
• gauge-including atom orbital method

We tested a practical method for reducing the error in computed the Si-29-NMR chemical shifts of sol-gel chemistry. Alkoxysiloxane oligomer Si[OSiMe(OMe)(2)](4) was employed as a reference compound of a density functional theory calculation (DFT). Tha alkoxysiloxane oligomer Si[OSiMe(OMe)(2)](4) is a symmetric molecular structure, which has two chemical shift values (-50 ppm, -100 ppm) of an important range for sol-gel chemistry. These two reference points could reduce any systematic errors of a DFT calculation for Si-29-NMR. The alkoxysiloxane oligomer reference method had a smaller DFT basis set dependence than did the tetramethylsilane reference method, and provided better root-mean-square errors.

• 出版日期2015-5