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Physics behind the Barrier to Internal Rotation of an Acetyl Chloride Molecule: A Combined Approach from Density Functional Theory, Car–Parrinello Molecular Dynamics, and Time-Resolved Wavelet Transform Theory
[Image: see text] The physics behind the barriers to internal rotation of acetyl chloride (AC) molecule has been reported. The AC molecule closely resembles the molecular structure of acetaldehyde; the only subtle difference is the presence of a heavy chlorine atom in place of the hydrogen atom of t...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2018
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6644580/ https://www.ncbi.nlm.nih.gov/pubmed/31458850 http://dx.doi.org/10.1021/acsomega.8b00316 |