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Journals / Natural Science and Discovery / 2026 / Cilt: 2 Sayı: 2

Molecular structure, vibration properties and quantum chemical calculations of 4-(chloromethyl)-7-methoxycoumarin and 4-(chloromethyl)-7-methyl-coumarin

Molecular structure, vibration properties and quantum chemical calculations of 4-(chloromethyl)-7-methoxycoumarin and 4-(chloromethyl)- 7-methyl-coumarin

Feride Akman
Kamuran Sarac
Pages
48–55
Publication Date
2016-08-15
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AI Summary & Key Takeaways

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

Conclusion: The theoretical and experimental results support each other.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Objective: This study presents the quantum chemical calculations of 4-(Chloromethy)-7-methoxycoumarin (1) and 4-(Chloromethy)-7-methylcoumarin (2).
📊
Key Findings & Data:Material and Methods: The solid phase FT-IR spectra of compounds 1 and 2 have been recorded in the region 4000–500 cm -1 .
💡
Conclusion & Impact:Conclusion: The theoretical and experimental results support each other.
🔬Design:Makale
📍Scope:Comprehensive Sample
⚙️Variables:4-(Chloromethy)-7-methoxycoumarin and 4-(Chloromethy)-7-methylcoumarin · FT-IR spectra · DFT

Abstract

Objective: This study presents the quantum chemical calculations of 4-(Chloromethy)-7-methoxycoumarin (1) and 4-(Chloromethy)-7-methylcoumarin (2). Material and Methods: The solid phase FT-IR spectra of compounds 1 and 2 have been recorded in the region 4000–500 cm -1 . The molecular geometry, vibrational frequency of compounds 1 and 2 in the ground state have been calculated by utilizing the density functional method (DFT/B3LYP) with the 6-311G+ (d, p) basis set. The calculated vibrational frequencies are compared with experimental obtained by FT-IR spectra. On the other hand, frontier molecular orbitals (FMOs) and molecular electrostatic potentials (MEP) of compounds 1 and 2 were calculated at the B3LYP/6-311G+ (d, p) level of theory. Results: With the aid of the theoretical calculations, the vibrational frequencies are precisely assigned to their molecular structure. Conclusion: The theoretical and experimental results support each other.

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Cite This Article

Akman, F., Sarac, K. (2016). Molecular structure, vibration properties and quantum chemical calculations of 4-(chloromethyl)-7-methoxycoumarin and 4-(chloromethyl)-7-methyl-coumarin. Natural Science and Discovery, Cilt: 2 Sayı: 2, 48–55. https://doi.org/10.20863/nsd.78025

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