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Journals / Hittite Journal of Science and Engineering / 2019 / Cilt: 6 - Sayı: 3

Computational Insight into Conformational Rearrangement and Intramolecular-H Bond Analysis of Some Calix[4]Arenes Including Acryloyl Moiety

Arzu Karayel
Pages
223–228
Publication Date
2022-10-18
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

Of all conformers of compound 4, Partial Cone has the lowest energy, which can be attributed to devoid of intramolecular hydrogen bond due to the absence of free phenolic groups

📌 3 Key Takeaways

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Objective & Hypothesis:T he conformational analyses of Calix[4]arenes reveals four different stable structures conformations ; Cone, Partial Cone, 1,2-Alternate and 1,3-Alternate after employing a density functional theory DFT computational analysis.
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Key Findings & Data:Intramolecular Hydrogen Bonds IHBs existing Calixarene core cause Cone conformation, supporting to be the best stable state in 1, 2 and 3 compounds.
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Conclusion & Impact:Of all conformers of compound 4, Partial Cone has the lowest energy, which can be attributed to devoid of intramolecular hydrogen bond due to the absence of free phenolic groups
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

T he conformational analyses of Calix[4]arenes reveals four different stable structures conformations ; Cone, Partial Cone, 1,2-Alternate and 1,3-Alternate after employing a density functional theory DFT computational analysis. Intramolecular Hydrogen Bonds IHBs existing Calixarene core cause Cone conformation, supporting to be the best stable state in 1, 2 and 3 compounds. In addition, one needs Natural Bond Orbital NBO analyses of current compounds in order to understand nature of these IHBs. Specifically, it has been shown using NBO that the LP *→σ interactions for O˙˙˙O¯H IHBs and the delocalization LP → π* for O¯C=O are the major contributions to energy stabilization. Of all conformers of compound 4, Partial Cone has the lowest energy, which can be attributed to devoid of intramolecular hydrogen bond due to the absence of free phenolic groups

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Cite This Article

Karayel, A. (2022). Computational Insight into Conformational Rearrangement and Intramolecular-H Bond Analysis of Some Calix[4]Arenes Including Acryloyl Moiety. Hittite Journal of Science and Engineering, Cilt: 6 - Sayı: 3, 223–228. https://ajindex.com/articles/537995

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