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dc.contributor.authorLiu, Qing.-
dc.description.abstractIn 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 bond, the most stable molecular structure adopts a gauche conformation. The internal rotation barriers follow the trend: 1,4-distannabutadiene > 1-stannabutadiene > 1,2.4-tristannabutadiene > tetrastannabutadiene > 1,3-distannabutadiene = 1,2-distannabutadiene > 1,2,3-tristannabutadiene > 2,3-distannabutadiene > 2-stannabutadiene. The second part systemically studies the ring strain, π-σ hyperconjugation and ring-opening reaction of the silicon-substituted cyclobutenes at the level of B3LYP/6-311+G(d,p). The strengths of ring strains are characterized by the bond angle deviation from the normal angle of hybrid orbitals. The positions of strong bent σ bonds are regarded as an important factor that causes different strains of silacyclobutenes. The thermal ring opening reactions of monosilacyclobutenes and disilacyclobutenes are predicted to possess a symmetry-allowed conrotatory mechanism. The reactive heats show that 1,2-disilacyclobut-3-ene is significantly more stable than 1,4-silabutadiene, while silacyclobut-1-ene is less stable than 2-silabutadiene.en_US
dc.format.extent65 p.en_US
dc.rightsNanyang Technological University-
dc.subjectDRNTU::Engineering::Chemical engineeringen_US
dc.titleInternal rotations in stannabutadienes : a DFT studyen_US
dc.typeFinal Year Project (FYP)en_US
dc.contributor.supervisorLim Kok Hwaen_US
dc.contributor.schoolSchool of Chemical and Biomedical Engineeringen_US
dc.description.degreeBachelor of Engineering (Chemical and Biomolecular Engineering)en_US
dc.contributor.supervisor2Xi Hong-Weien_US
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Appears in Collections:SCBE Student Reports (FYP/IA/PA/PI)
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