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Journals / Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi / 2018 / Cilt: 18 - Sayı: 1

Experimental and Theoretical Studies on Theobromine and Theobromine-Water Complexes

Teobromin ve Teobromin-Su Bileşikleri Üzerine Deneysel ve Teorik Çalışmalar

Mustafa Tuğfan BİLKAN
Pages
90–102
Publication Date
2022-10-12
DOI
—
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AI Summary & Key Takeaways

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

It is seen as the result of this study that N⋯H-O and O⋯H-O non-covalent bonded structures are more stable for all binding versions and hydrogen bond lengths for all tbH-H2O complexes range from 1.8-2.5 Å.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:In this study, the solvent effects on structural, spectroscopic, electronic and thermochemical properties of Theobromine (tbH) were theoretically investigated.
📊
Key Findings & Data:The dichloromethane (DCM), dimethylsulfoxide (DMSO) and water (H2O) solvents have been chosen for investigations.
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Conclusion & Impact:It is seen as the result of this study that N⋯H-O and O⋯H-O non-covalent bonded structures are more stable for all binding versions and hydrogen bond lengths for all tbH-H2O complexes range from 1.8-2.5 Å.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

In this study, the solvent effects on structural, spectroscopic, electronic and thermochemical properties of Theobromine (tbH) were theoretically investigated. The dichloromethane (DCM), dimethylsulfoxide (DMSO) and water (H2O) solvents have been chosen for investigations. Optimized molecular structures of tbH were obtained by using the DFT/B3LYP method with 6-311++G(d,p) basis set in vacuum and in solvent media. Calculated geometric structure parameters were compared with experimental data. In the experimental section, the mid-IR spectrum of tbH was recorded using ATR equipment and compared with calculated vibrational frequencies. tbH-H2O complexes were studied for various binding ratios. The total energies and hydrogen bond lengths of these complexes were discussed in detail. It is seen as the result of this study that N⋯H-O and O⋯H-O non-covalent bonded structures are more stable for all binding versions and hydrogen bond lengths for all tbH-H2O complexes range from 1.8-2.5 Å.

Özet

Bu çalışmada Teobromin’in (tbH) yapısal, spektroskopik, elektronik ve termokimyasal özellikleri üzerine çözücü etkileri teorik olarak incelenmiştir. İncelemelerde, diklorometan (DCM),dimetilsülfoksit (DMSO) ve su (H2O) çözücüleri seçilmiştir. tbH’nin optimize edilmiş moleküler yapıları, DFT/B3LYP metodu ve 6311++G(d,p) temel seti kullanılarak vakum ve çözücü ortamlarda elde edilmiştir. Çalışmanın deneysel kısmında, tbH orta-bölge IR spektrumu, ATR sistemi ile kaydedilmiş ve deneysel sonuçlar hesaplanan verilerle kıyaslanmıştır. Farklı bağlanma oranları için, tbH-H2O bileşikleri çalışılmıştır. Bileşiklerin toplam enerjileri ve hidrojen bağ uzunlukları detaylı bir şekilde incelenmiştir. Yapılan bu çalışmanın sonuçlarından N⋯H-O ve O⋯H-O tipi kovalent bağlı olmayan yapılar, diğer tüm bağlanma durumlarından daha kararlıdır ve bileşiklerin hidrojen bağ uzunlukları 1.8-2.5 Å aralığında değişmektedir

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Cite This Article

BİLKAN, M. T. (2022). Experimental and Theoretical Studies on Theobromine and Theobromine-Water Complexes. Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi, Cilt: 18 - Sayı: 1, 90–102. https://ajindex.com/articles/429987

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