Workflow for Quantum Mechanical Calculations of E2 Elimination Reaction of 2-Bromopropane to Propene using ORCA ...
This folder is designed for educators and researchers interested in performing quantum chemistry simulations for E2 Elimination Reaction of 2-Bromopropane to Propene using ORCA software. It provides input files for running optimizations, finding transition state (TS), and performing intrinsic reacti...
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| Format: | Article in Journal/Newspaper |
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Zenodo
2024
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| Online Access: | https://dx.doi.org/10.5281/zenodo.10625981 https://zenodo.org/doi/10.5281/zenodo.10625981 |
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ftdatacite:10.5281/zenodo.10625981 2024-03-31T07:54:50+00:00 Workflow for Quantum Mechanical Calculations of E2 Elimination Reaction of 2-Bromopropane to Propene using ORCA ... Lawal, Monsurat Kucukkal, Tugba 2024 https://dx.doi.org/10.5281/zenodo.10625981 https://zenodo.org/doi/10.5281/zenodo.10625981 unknown Zenodo https://dx.doi.org/10.5281/zenodo.10625982 Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 article CreativeWork Workflow 2024 ftdatacite https://doi.org/10.5281/zenodo.1062598110.5281/zenodo.10625982 2024-03-04T12:33:26Z This folder is designed for educators and researchers interested in performing quantum chemistry simulations for E2 Elimination Reaction of 2-Bromopropane to Propene using ORCA software. It provides input files for running optimizations, finding transition state (TS), and performing intrinsic reaction coordinate (IRC) calculations using ORCA at different levels of theory. Output files are also included for reference. Additionally, input and output files for calculations with bromine replaced with iodine as well as for calculations in solvent are included. Detailed description of the procedure and implementation notes can be found in our paper titled "An Undergraduate Computational Chemistry Experiment: Investigation of the E2 Elimination Reaction of 2-Bromopropane to Propene". ... Article in Journal/Newspaper Orca DataCite Metadata Store (German National Library of Science and Technology) |
| institution |
Open Polar |
| collection |
DataCite Metadata Store (German National Library of Science and Technology) |
| op_collection_id |
ftdatacite |
| language |
unknown |
| description |
This folder is designed for educators and researchers interested in performing quantum chemistry simulations for E2 Elimination Reaction of 2-Bromopropane to Propene using ORCA software. It provides input files for running optimizations, finding transition state (TS), and performing intrinsic reaction coordinate (IRC) calculations using ORCA at different levels of theory. Output files are also included for reference. Additionally, input and output files for calculations with bromine replaced with iodine as well as for calculations in solvent are included. Detailed description of the procedure and implementation notes can be found in our paper titled "An Undergraduate Computational Chemistry Experiment: Investigation of the E2 Elimination Reaction of 2-Bromopropane to Propene". ... |
| format |
Article in Journal/Newspaper |
| author |
Lawal, Monsurat Kucukkal, Tugba |
| spellingShingle |
Lawal, Monsurat Kucukkal, Tugba Workflow for Quantum Mechanical Calculations of E2 Elimination Reaction of 2-Bromopropane to Propene using ORCA ... |
| author_facet |
Lawal, Monsurat Kucukkal, Tugba |
| author_sort |
Lawal, Monsurat |
| title |
Workflow for Quantum Mechanical Calculations of E2 Elimination Reaction of 2-Bromopropane to Propene using ORCA ... |
| title_short |
Workflow for Quantum Mechanical Calculations of E2 Elimination Reaction of 2-Bromopropane to Propene using ORCA ... |
| title_full |
Workflow for Quantum Mechanical Calculations of E2 Elimination Reaction of 2-Bromopropane to Propene using ORCA ... |
| title_fullStr |
Workflow for Quantum Mechanical Calculations of E2 Elimination Reaction of 2-Bromopropane to Propene using ORCA ... |
| title_full_unstemmed |
Workflow for Quantum Mechanical Calculations of E2 Elimination Reaction of 2-Bromopropane to Propene using ORCA ... |
| title_sort |
workflow for quantum mechanical calculations of e2 elimination reaction of 2-bromopropane to propene using orca ... |
| publisher |
Zenodo |
| publishDate |
2024 |
| url |
https://dx.doi.org/10.5281/zenodo.10625981 https://zenodo.org/doi/10.5281/zenodo.10625981 |
| genre |
Orca |
| genre_facet |
Orca |
| op_relation |
https://dx.doi.org/10.5281/zenodo.10625982 |
| op_rights |
Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode cc-by-4.0 |
| op_doi |
https://doi.org/10.5281/zenodo.1062598110.5281/zenodo.10625982 |
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1795036079154266112 |