TY  - JOUR
U1  - Zeitschriftenartikel, wissenschaftlich - begutachtet (reviewed)
A1  - Kirschner, Karl N.
A1  - Heiden, Wolfgang
A1  - Reith, Dirk
T1  - Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces
JF  - ACS Omega
N2  - 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.
KW  - Molecular rotation
KW  - Organic compounds and Functional groups
KW  - Quantum mechanical methods
UN  - https://nbn-resolving.org/urn:nbn:de:hbz:1044-opus-34995
SN  - 2470-1343
SS  - 2470-1343
U6  - https://doi.org/10.1021/acsomega.7b01367
DO  - https://doi.org/10.1021/acsomega.7b01367
PM  - 31457902
VL  - 3
IS  - 1
SP  - 419
EP  - 432
PB  - American Chemical Society (ACS)
ER  -