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Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces

  • The elucidation of conformations and relative potential energies (rPEs) of small molecules has a long history across a diverse range of fields. Periodically, it is helpful to revisit what conformations have been investigated and to provide a consistent theoretical framework for which clear comparisons can be made. In this paper, we compute the minima, first- and second-order saddle points, and torsion-coupled surfaces for methanol, ethanol, propan-2-ol, and propanol using consistent high-level MP2 and CCSD(T) methods. While for certain molecules more rigorous methods were employed, the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pV5Z theory level was used throughout to provide relative energies of all minima and first-order saddle points. The rPE surfaces were uniformly computed at the CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ level. To the best of our knowledge, this represents the most extensive study for alcohols of this kind, revealing some new aspects. Especially for propanol, we report several new conformations that were previously not investigated. Moreover, two metrics are included in our analysis that quantify how the selected surfaces are similar to one another and hence improve our understanding of the relationship between these alcohols.

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Metadaten
Document Type:Article
Language:English
Author:Karl N. Kirschner, Wolfgang Heiden, Dirk Reith
Parent Title (English):ACS Omega
Volume:3
Issue:1
First Page:419
Last Page:432
ISSN:2470-1343
URN:urn:nbn:de:hbz:1044-opus-34995
DOI:https://doi.org/10.1021/acsomega.7b01367
Publisher:ACS Publications
Publishing Institution:Hochschule Bonn-Rhein-Sieg
Date of first publication:2018/01/16
Note:
This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
https://pubs.acs.org/page/policy/authorchoice_termsofuse.html
Tag:Molecular rotation; Organic compounds and Functional groups; Quantum mechanical methods
Departments, institutes and facilities:Fachbereich Informatik
Fachbereich Elektrotechnik, Maschinenbau, Technikjournalismus
Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE)
Institute of Visual Computing (IVC)
Institut für funktionale Gen-Analytik (IfGA)
Entry in this database:2018/01/23
Licence (English):License LogoACS AuthorChoice/Editors’ Choice License