Predicting OH stretching fundamental wavenumbers of alcohols for conformational assignment: different correction patterns for density functional and wave-function-based methods
Author:
Affiliation:
1. Institute of Physical Chemistry
2. University of Goettingen
3. 37077 Goettingen
4. Germany
Abstract
Affordable predictions for absolute OH stretching fundamental wavenumbers of alcohols with conformational accuracy are possible when the different deficiencies of quantum chemical methods are empirically corrected.
Funder
Deutsche Forschungsgemeinschaft
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP00342A
Reference93 articles.
1. Glossary of class names of organic compounds and reactivity intermediates based on structure (IUPAC Recommendations 1995)
2. Ethanol Monomers and Dimers Revisited: A Raman Study of Conformational Preferences and Argon Nanocoating Effects
3. Isomerization around C–C and C–O bonds in 1-propanol: Collisional relaxation in supersonic jets and selective IR photo-isomerization in cryogenic matrices
4. Hydrogen bond studies. CXIII. The crystal structure of ethanol at 87 K
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