Theoretical studies on the structure and stability of dimer of the parent phosphagermaallene HP=C=GeH2.

The synthesis of heroallenes, compounds in which one, two, or even three carbon atoms of an allene have been replaced by heavier elements of group 14 (Si, Ge, Sn) or 15 (P, As, Sb) have constituted a new challenge in organometallic chemistry. Due to the presence of two unsaturations, such heteroalle...

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Main Author: Tsan, Isabelle Xinning.
Other Authors: Chen Yuan
Format: Final Year Project
Language:English
Published: 2009
Subjects:
Online Access:http://hdl.handle.net/10356/16815
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-168152023-03-03T15:38:39Z Theoretical studies on the structure and stability of dimer of the parent phosphagermaallene HP=C=GeH2. Tsan, Isabelle Xinning. Chen Yuan School of Chemical and Biomedical Engineering DRNTU::Science::Chemistry::Organic chemistry The synthesis of heroallenes, compounds in which one, two, or even three carbon atoms of an allene have been replaced by heavier elements of group 14 (Si, Ge, Sn) or 15 (P, As, Sb) have constituted a new challenge in organometallic chemistry. Due to the presence of two unsaturations, such heteroallenes are thought to possess a rich and versatile chemistry. The further coupling of two molecules of the phosphagermaallene will show to have unique structures and will prove to be interesting for both theory and experiment. The project has performed a detailed theoretical computational study on the dimer of the parent phosphagermaallene HP=C=GeH2. Low-lying isomers of the parent heteroallene have been identified and shown using various computational tools like Chem Office and the Gaussian 03 platforms. Several transition states have also been identified through the same methods. These molecules are necessary for the construction of the potential energy surface (PES) of the phosphagermaallene. Bachelor of Engineering (Chemical and Biomolecular Engineering) 2009-05-28T06:06:01Z 2009-05-28T06:06:01Z 2009 2009 Final Year Project (FYP) http://hdl.handle.net/10356/16815 en Nanyang Technological University 56 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::Science::Chemistry::Organic chemistry
spellingShingle DRNTU::Science::Chemistry::Organic chemistry
Tsan, Isabelle Xinning.
Theoretical studies on the structure and stability of dimer of the parent phosphagermaallene HP=C=GeH2.
description The synthesis of heroallenes, compounds in which one, two, or even three carbon atoms of an allene have been replaced by heavier elements of group 14 (Si, Ge, Sn) or 15 (P, As, Sb) have constituted a new challenge in organometallic chemistry. Due to the presence of two unsaturations, such heteroallenes are thought to possess a rich and versatile chemistry. The further coupling of two molecules of the phosphagermaallene will show to have unique structures and will prove to be interesting for both theory and experiment. The project has performed a detailed theoretical computational study on the dimer of the parent phosphagermaallene HP=C=GeH2. Low-lying isomers of the parent heteroallene have been identified and shown using various computational tools like Chem Office and the Gaussian 03 platforms. Several transition states have also been identified through the same methods. These molecules are necessary for the construction of the potential energy surface (PES) of the phosphagermaallene.
author2 Chen Yuan
author_facet Chen Yuan
Tsan, Isabelle Xinning.
format Final Year Project
author Tsan, Isabelle Xinning.
author_sort Tsan, Isabelle Xinning.
title Theoretical studies on the structure and stability of dimer of the parent phosphagermaallene HP=C=GeH2.
title_short Theoretical studies on the structure and stability of dimer of the parent phosphagermaallene HP=C=GeH2.
title_full Theoretical studies on the structure and stability of dimer of the parent phosphagermaallene HP=C=GeH2.
title_fullStr Theoretical studies on the structure and stability of dimer of the parent phosphagermaallene HP=C=GeH2.
title_full_unstemmed Theoretical studies on the structure and stability of dimer of the parent phosphagermaallene HP=C=GeH2.
title_sort theoretical studies on the structure and stability of dimer of the parent phosphagermaallene hp=c=geh2.
publishDate 2009
url http://hdl.handle.net/10356/16815
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