Internal rotations in stannabutadienes : a DFT study

• المؤلف الرئيسي: Liu, Qing.
• مؤلفون آخرون: Lim Kok Hwa
• التنسيق: Final Year Project
• اللغة: English
• منشور في: 2009
• الموضوعات: DRNTU::Engineering::Chemical engineering
• الوصول للمادة أونلاين: http://hdl.handle.net/10356/16819
• المؤسسة: 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...