Internal rotations in stannabutadienes : a DFT study

• 主要作者: Liu, Qing.
• 其他作者: Lim Kok Hwa
• 格式: Final Year Project
• 語言: English
• 出版: 2009
• 主題: DRNTU::Engineering::Chemical engineering
• 在線閱讀: http://hdl.handle.net/10356/16819
• 機構: Nanyang Technological University

In this project, two different parts of theoretical calculation are involved. The first part focuses on the computational study of the internal rotation potential energy surfaces (PESs) of nine stannum substituted butadienes, at the level of B3LYP/LanL2DZ. For molecules including the Sn=Sn double bo...