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...

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Detalles Bibliográficos
Autores principales: Dutta, Bipan, Bhattacharjee, Biplab, Chowdhury, Joydeep
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
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

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