Accurate torsional potentials in conjugated systems: ab initio and density functional calculations on 1,3-butadiene and monohalogenated butadienes
Author:
Affiliation:
1. a Institute for Theoretical Chemistry and Structural Biology , University of Vienna , Währinger Strae 17 , A-1090 Vienna , Austria
2. b Department of Chemistry , Faculty of Science, Chulalongkorn University , Patumwan , Bangkok , 10330 Thailand
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
https://www.tandfonline.com/doi/pdf/10.1080/00268970410001726863
Reference38 articles.
1. Evidence for a gauche minor conformer of 1,3-butadiene
2. Carbon−Carbon Rotational Barriers in Butane, 1-Butene, and 1,3-Butadiene
3. Structure of the High-Energy Conformer of 1,3-Butadiene
4. Limitations of current density functional theories for the description of partial π-bond breaking
5. Single-Bond Torsional Potentials in Conjugated Systems: A Comparison of ab Initio and Density Functional Results
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