COMPUTATIONAL STUDY OF CU5(0) POTENTIAL ON COPPER(I)-CATALYZED AZIDE-ALKYNE CYCLOADDITION REACTION
Copper has a high abundance in the earth's crust, which is 60 g / ton. Copper has active catalytic properties at the nanoparticle level. In 2016, Huseyinova et al. succeeded in synthesizing a Cu5 cluster with a stable neutral charge. Further studies of the cluster by the Avelino Corma group in...
Saved in:
| Main Author: | |
|---|---|
| Format: | Theses |
| Language: | Indonesia |
| Subjects: | |
| Online Access: | https://digilib.itb.ac.id/gdl/view/49833 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| id |
id-itb.:49833 |
|---|---|
| spelling |
id-itb.:498332020-09-21T08:41:48ZCOMPUTATIONAL STUDY OF CU5(0) POTENTIAL ON COPPER(I)-CATALYZED AZIDE-ALKYNE CYCLOADDITION REACTION Eduardus Kimia Indonesia Theses Cu5 cluster, computational, CuAAC, selectivity. INSTITUT TEKNOLOGI BANDUNG https://digilib.itb.ac.id/gdl/view/49833 Copper has a high abundance in the earth's crust, which is 60 g / ton. Copper has active catalytic properties at the nanoparticle level. In 2016, Huseyinova et al. succeeded in synthesizing a Cu5 cluster with a stable neutral charge. Further studies of the cluster by the Avelino Corma group in 2017 show that cluster is stable in the absence of water, so it has the potential to become a catalyst in the gas phase. This research studied the potential of these clusters computationally using the DFT method ?B97X-D as a catalyst in the cycloaddition of alkyne and azides, which generally take place in the solution phase and are catalyzed by Cu (I) (CuAAC). The results showed that Cu5 has the potential to catalyze gas phase CuAAC as it maintains selectivity for the trans product pathway. text |
| institution |
Institut Teknologi Bandung |
| building |
Institut Teknologi Bandung Library |
| continent |
Asia |
| country |
Indonesia Indonesia |
| content_provider |
Institut Teknologi Bandung |
| collection |
Digital ITB |
| language |
Indonesia |
| topic |
Kimia |
| spellingShingle |
Kimia Eduardus COMPUTATIONAL STUDY OF CU5(0) POTENTIAL ON COPPER(I)-CATALYZED AZIDE-ALKYNE CYCLOADDITION REACTION |
| description |
Copper has a high abundance in the earth's crust, which is 60 g / ton. Copper has active catalytic properties at the nanoparticle level. In 2016, Huseyinova et al. succeeded in synthesizing a Cu5 cluster with a stable neutral charge. Further studies of the cluster by the Avelino Corma group in 2017 show that cluster is stable in the absence of water, so it has the potential to become a catalyst in the gas phase. This research studied the potential of these clusters computationally using the DFT method ?B97X-D as a catalyst in the cycloaddition of alkyne and azides, which generally take place in the solution phase and are catalyzed by Cu (I) (CuAAC). The results showed that Cu5 has the potential to catalyze gas phase CuAAC as it maintains selectivity for the trans product pathway. |
| format |
Theses |
| author |
Eduardus |
| author_facet |
Eduardus |
| author_sort |
Eduardus |
| title |
COMPUTATIONAL STUDY OF CU5(0) POTENTIAL ON COPPER(I)-CATALYZED AZIDE-ALKYNE CYCLOADDITION REACTION |
| title_short |
COMPUTATIONAL STUDY OF CU5(0) POTENTIAL ON COPPER(I)-CATALYZED AZIDE-ALKYNE CYCLOADDITION REACTION |
| title_full |
COMPUTATIONAL STUDY OF CU5(0) POTENTIAL ON COPPER(I)-CATALYZED AZIDE-ALKYNE CYCLOADDITION REACTION |
| title_fullStr |
COMPUTATIONAL STUDY OF CU5(0) POTENTIAL ON COPPER(I)-CATALYZED AZIDE-ALKYNE CYCLOADDITION REACTION |
| title_full_unstemmed |
COMPUTATIONAL STUDY OF CU5(0) POTENTIAL ON COPPER(I)-CATALYZED AZIDE-ALKYNE CYCLOADDITION REACTION |
| title_sort |
computational study of cu5(0) potential on copper(i)-catalyzed azide-alkyne cycloaddition reaction |
| url |
https://digilib.itb.ac.id/gdl/view/49833 |
| _version_ |
1822928279135322112 |