Internal rotations in stannabutadienes : a DFT study

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...

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Main Author: Liu, Qing.
Other Authors: Lim Kok Hwa
Format: Final Year Project
Language:English
Published: 2009
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Online Access:http://hdl.handle.net/10356/16819
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-168192023-03-03T15:36:58Z Internal rotations in stannabutadienes : a DFT study Liu, Qing. Lim Kok Hwa School of Chemical and Biomedical Engineering Xi Hong-Wei DRNTU::Engineering::Chemical engineering 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 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. Bachelor of Engineering (Chemical and Biomolecular Engineering) 2009-05-28T06:15:46Z 2009-05-28T06:15:46Z 2009 2009 Final Year Project (FYP) http://hdl.handle.net/10356/16819 en Nanyang Technological University 65 p. application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic DRNTU::Engineering::Chemical engineering
spellingShingle DRNTU::Engineering::Chemical engineering
Liu, Qing.
Internal rotations in stannabutadienes : a DFT study
description 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 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.
author2 Lim Kok Hwa
author_facet Lim Kok Hwa
Liu, Qing.
format Final Year Project
author Liu, Qing.
author_sort Liu, Qing.
title Internal rotations in stannabutadienes : a DFT study
title_short Internal rotations in stannabutadienes : a DFT study
title_full Internal rotations in stannabutadienes : a DFT study
title_fullStr Internal rotations in stannabutadienes : a DFT study
title_full_unstemmed Internal rotations in stannabutadienes : a DFT study
title_sort internal rotations in stannabutadienes : a dft study
publishDate 2009
url http://hdl.handle.net/10356/16819
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