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Journals / Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi / 2018 / Cilt: 22 - Sayı: 1

Structural, Spectroscopic (FT-IR, Raman and NMR), Non-linear Optical (NLO), HOMOLUMO and Theoretical (DFT/CAM-B3LYP) Analyses of N-Benzyloxycarbonyloxy-5- Norbornene-2,3-Dicarboximide Molecule

N-Benziloksikarboniloksi-5-Norbornen-2,3-Dikarboksimid Molekülünün Yapısal, Spektroskopik (FT-IR, Raman ve NMR), Doğrusal Olmayan Optik (NLO), HOMO-LUMO ve Teorik (DFT/CAM-B3LYP) Analizleri

NURİ ÖZTÜRK
Yelda Bingöl ALPASLAN
GÖKHAN ALPASLAN
CAN ALAŞALVAR
HALİL GÖKCE
Pages
107–120
DOI
—
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AI Summary & Key Takeaways

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

We can say that the experimental spectral data are in accordance with calculated values.

📌 3 Key Takeaways

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Objective & Hypothesis:The experimental spectroscopic investigation of Nbenzyloxycarbonyloxy-5-norbornene-2,3-dicarboximide (C17H15NO5) molecule has been done using 1H and 13C NMR chemical shifts, FT-IR and Raman spectroscopies.
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Key Findings & Data:Conformational forms have been determined depending on orientation of N-benzyloxycarbonyloxy and 5-norbornene-2,3-dicarboximide (NDI) groups of the title compound.
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Conclusion & Impact:We can say that the experimental spectral data are in accordance with calculated values.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:N-Benziloksikarboniloksi-5-norbornen2 · 3-dikarboksimid · Titreşim spektroskopisi

Abstract

The experimental spectroscopic investigation of Nbenzyloxycarbonyloxy-5-norbornene-2,3-dicarboximide (C17H15NO5) molecule has been done using 1H and 13C NMR chemical shifts, FT-IR and Raman spectroscopies. Conformational forms have been determined depending on orientation of N-benzyloxycarbonyloxy and 5-norbornene-2,3-dicarboximide (NDI) groups of the title compound. The structural geometric optimizations, vibrational wavenumbers, NMR chemical shifts (in vacuum and chloroform) and HOMO-LUMO analyses for all conformers of the title molecule have been done with DFT/CAM-B3LYP method at the 6-311++G(d,p) basis set. Additionally, based on the calculated HOMO and LUMO energy values, some molecular properties such as ionization potential (I), electron affinity (A), electronegativity (χ), chemical hardness ( ), chemical softness ( ), chemical potential (μ) and electrophilicity index ( ) parameters are determined for all conformers. The non-linear optical (NLO) properties have been studied for the title molecule. We can say that the experimental spectral data are in accordance with calculated values.

Özet

N-Benziloksikarboniloksi-5-Norbornen-2,3-Dikarboksimid molekülünün deneysel spektroskopik incelenmesi, 1H ve 13C NMR kimyasal kayma, FT-IR ve Raman spektroskopileri kullanılarak yapılmıştır. Konformasyonel formlar molekülün NBenziloksikarboniloksi ve 5-Norbornen-2,3-Dikarboksimid (NDI) gruplarının yönelimine bağlı olarak belirlenmiştir. Molekülün bütün konformerleri için yapısal geometrik optimizasyonlar, titreşimsel dalgasayıları, NMR kimyasal kaymaları (vakum ve kloroform içinde) ve HOMO-LUMO analizleri 6-311++G(d,p) temel setinde DFT/CAM-B3LYP metodu ile yapılmıştır. Ayrıca, hesaplanan HOMO ve LUMO enerji değerlerine bağlı olarak, iyonlaşma potansiyeli (I), elektron çekiciliği (A), elektronegatiflik (χ), kimyasal sertlik ( ), kimyasal yumuşaklık ( ), kimyasal potansiyel (μ) ve elektrofilik indeksi ( ) parametreleri gibi kuantum moleküler tanımlayıcılar molekülün bütün konformerleri için belirlenmiştir. Molekülün doğrusal olmayan optik (NLO) özellikleri çalışılmıştır. Deneysel spektroskopik veriler hesaplanan değerler ile iyi bir uyum içerisinde olduğunu söyleyebiliriz.

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Cite This Article

ÖZTÜRK, N., ALPASLAN, Y. B., ALPASLAN, G., ALAŞALVAR, C., GÖKCE, H. (2018). Structural, Spectroscopic (FT-IR, Raman and NMR), Non-linear Optical (NLO), HOMOLUMO and Theoretical (DFT/CAM-B3LYP) Analyses of N-Benzyloxycarbonyloxy-5- Norbornene-2,3-Dicarboximide Molecule. Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Cilt: 22 - Sayı: 1, 107–120. https://ajindex.com/articles/310687

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