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Journals / Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :B-Teorik Bilimler / 2017 / Cilt: 5 - Sayı: 2

EXPERIMENTAL AND QUANTUM CHEMICAL CALCULATIONS OF 4- CHLOROMETHYL-6-ETHOXYCUMARIN COMPOUND

4-KLOROMETİL-6-ETOKSİKUMARIN BİLEŞİĞİNİN DENEYSEL VE KUANTUM KİMYASAL HESAPLAMALARI

Kamuran SARAÇ
Pages
120–128
Publication Date
2022-10-12
DOI
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AI Summary & Key Takeaways

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

On the other hand The calculated vibrational frequencies are compared with experimental obtained by Infrared spectroscopy.

📌 3 Key Takeaways

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Objective & Hypothesis:In this study, geometric parameters (bond angles and bond lengths), the highest occupied molecular orbital (HOMO) energies, the lowest unoccupied molecular orbital (LUMO) energies, harmonic vibrational wavenumbers, the electronic properties (electronegativity, total energy, chemical softness and hardness ) and Mulliken atomic charges of 4-Chloromethyl6-ethoxycoumarin have been performed by using Gaussian 09W program.
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Key Findings & Data:The structural and spectroscopic data of the compound in the ground state have been calculated by using density functional method (DFT/B3LYP) with the 6-31G(d) basis set.
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Conclusion & Impact:On the other hand The calculated vibrational frequencies are compared with experimental obtained by Infrared spectroscopy.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

In this study, geometric parameters (bond angles and bond lengths), the highest occupied molecular orbital (HOMO) energies, the lowest unoccupied molecular orbital (LUMO) energies, harmonic vibrational wavenumbers, the electronic properties (electronegativity, total energy, chemical softness and hardness ) and Mulliken atomic charges of 4-Chloromethyl6-ethoxycoumarin have been performed by using Gaussian 09W program. The structural and spectroscopic data of the compound in the ground state have been calculated by using density functional method (DFT/B3LYP) with the 6-31G(d) basis set. On the other hand The calculated vibrational frequencies are compared with experimental obtained by Infrared spectroscopy.

Özet

Bu çalışmada, 4-Klorometil-6-etoksikumarin bileşiğinin geometrik parametreleri (bağ açıları ve bağ uzunlukları), en yüksekdolu moleküler orbital (HOMO) ve en düşük boş moleküler orbitallerin (LUMO) enerjileri, harmonik titreşim dalgasayıları, ,elektronik özellikleri (elektronegativite, toplam enerji, kimyasal yumuşaklık ve sertlik) ve Mulliken atom yükleri Gaussian09W programı kullanılarak incelendi. Bileşiğin spektroskopik ve yapısal değerleri yoğunluk fonksiyoneli metodu(DFT/B3LYP) kullanılarak 6-31G(d) baz seti ile temel halde hesaplandı. Ayrıca hesaplanan titreşim frekansları infraredspektroskopisi tarafından elde edilen deneysel değerler ile karşılaştırıldı.

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Cite This Article

SARAÇ, K. (2022). EXPERIMENTAL AND QUANTUM CHEMICAL CALCULATIONS OF 4- CHLOROMETHYL-6-ETHOXYCUMARIN COMPOUND. Anadolu Üniversitesi Bilim ve Teknoloji Dergisi :B-Teorik Bilimler, Cilt: 5 - Sayı: 2, 120–128. https://ajindex.com/articles/438559

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