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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Main Authors: Lawal, Monsurat, Kucukkal, Tugba
Format: Other/Unknown Material
Language:unknown
Published: Zenodo 2024
Subjects:
Orca
Online Access:https://doi.org/10.5281/zenodo.10625982
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spelling ftzenodo:oai:zenodo.org:10625982 2024-09-15T18:28:46+00:00 Workflow for Quantum Mechanical Calculations of E2 Elimination Reaction of 2-Bromopropane to Propene using ORCA Lawal, Monsurat Kucukkal, Tugba 2024-02-06 https://doi.org/10.5281/zenodo.10625982 unknown Zenodo https://doi.org/10.5281/zenodo.10625981 https://doi.org/10.5281/zenodo.10625982 oai:zenodo.org:10625982 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode info:eu-repo/semantics/other 2024 ftzenodo https://doi.org/10.5281/zenodo.1062598210.5281/zenodo.10625981 2024-07-26T20:12:34Z 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". Other/Unknown Material Orca Zenodo
institution Open Polar
collection Zenodo
op_collection_id ftzenodo
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 Other/Unknown Material
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://doi.org/10.5281/zenodo.10625982
genre Orca
genre_facet Orca
op_relation https://doi.org/10.5281/zenodo.10625981
https://doi.org/10.5281/zenodo.10625982
oai:zenodo.org:10625982
op_rights info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
op_doi https://doi.org/10.5281/zenodo.1062598210.5281/zenodo.10625981
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