ArticleACS omega2018
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.
Article in ACS omega, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed, 7 citations in OpenAlex.
- A B3LYP-D3 computational study of electronic, structural and torsional dynamic properties of mono-substituted naphthalenes: the effect of the nature and position of substituent.Journal of molecular modeling · 2024Article
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3 authors at 1 institution in 1 country.
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Abstract
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 the aldehyde group for the latter. This paper aims to study the effect of substitution of the heavy chlorine atom on the barrier energetics of the AC molecule. The reason behind the barrier for the AC molecule has been estimated for the first time from the unified approach using barrier energetics, natural bond orbital, nuclear virial, and relaxation analyses using density functional theory, Car-Parrinello molecular dynamics, and wavelet transform theory. Complete analyses reveal the concomitant relaxations of both the in-plane C
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