Rules for Generating Conformers and Their Relative Energies in n-Alkanes with a Heteroelement O or S: Ethers and Alcohols, or Sulfides and Thiols
Author:
Affiliation:
1. Center for Molecular Modeling, Laboratory of Theoretical Physics, Ghent University, Proeftuinstraat 86, B-9000 Gent, Belgium
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp051910b
Reference53 articles.
1. Ab Initio Calculation of Entropy and Heat Capacity of Gas-Phase n-Alkanes Using Internal Rotations
2. How should we calculate multi-dimensional potential energy surfaces for an accurate reproduction of partition functions?
3. Investigation of intramolecular interactions in n-alkanes. Cooperative energy increments associated with GG and GTG' [G = gauche, T = trans] sequences
4. Enumeration of the Conformers of Unbranched Aliphatic Alkanes
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