Molecules Containing Planar Hypercoordinate Silicons

【作者】 李思殿； 苗常青； 郭谨昌； 任光明；

【机构】 山西忻州师范学院化学系材料科学研究所；

【摘要】 <正>A density functional theory (DFT) investigation on a series of fan-shaped, S-shaped, or cyclic molecules with the compositions of BnEmSiH2 or (BnEmSi)2H2 (E=B, C, Si; n=3-6; m=1,2) containing one or two planar tetra-, penta-, and hexa-coordinate silicons has been presented in this work, providing further theoretical evidences to support our universal structural pattern to host planar hyper-coordinate silicons in small aromatic molecules. These unusual structures are stabilized by both更多还原