Assessing the accuracy and efficacy of multiscale computational methods in predicting reaction mechanisms and kinetics of SN2 reactions and Claisen rearrangement

This study investigates the application of quantum mechanical (QM) and multiscale computational methods in understanding the reaction mechanisms and kinetics of S N 2 reactions involving methyl iodide with NH 2 OH and NH 2 O − , as well as the Claisen rearrangement of 8-(vinyloxy)dec-9-enoate. Our a...

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Bibliographic Details
Published in:	Scientific reports Vol. 14; no. 1; pp. 16791 - 13
Main Authors:	Haji Dehabadi, Maryam, Saidi, Hamid, Zafari, Faezeh, Irani, Mehdi
Format:	Journal Article
Language:	English
Published:	London Nature Publishing Group UK 22.07.2024 Nature Publishing Group Nature Portfolio
Subjects:	639/638/403 639/638/563 Accuracy Computer applications Humanities and Social Sciences Hybrids Iodides Kinetics multidisciplinary Multiscale modeling ORCA software Python scripting QM/MM Reaction mechanism Reaction mechanisms Science Science (multidisciplinary) Solvents Reaction mechanism ORCA software QM/MM Multiscale modeling Python scripting
ISSN:	2045-2322, 2045-2322
Online Access:	Get full text
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