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

Authors: ÖZTÜRK, Nuri; ALPASLAN, Yelda Bingöl; ALPASLAN, Gökhan; ALAŞALVAR, Can; GÖKCE, Halil;

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

Abstract

The experimental spectroscopic investigation of N-benzyloxycarbonyloxy-5-norbornene-2,3-dicarboximide (C 17 H 15 NO 5 ) molecule has been done using 1 H and 13 C 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 ( h ), chemical softness ( z ), chemical potential (μ) and electrophilicity index ( w ) 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.

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Teori ve Metotlar, Jeokimya ve Jeofizik, Ekoloji, Enerji ve Yakıtlar, Mühendislik, İnşaat Mühendisliği, Kimya, Gıda Bilimi ve Teknolojisi, N-Benziloksikarboniloksi-5-norbornen2;3-dikarboksimid;Titreşim spektroskopisi;1H ve 13C NMR kimyasal kaymaları;Doğrusal olmayan optik özellikler, Engineering, Ziraat, Yapay Zeka, Makine, Tıbbi, Telekomünikasyon, İnorganik ve Nükleer, Partiküller ve Alanlar, N-benzyloxycarbonyloxy-5-norbornene2;3-dicarboximide;Vibrational spectroscopy;1H and 13C NMR chemical shifts;Non-linear optical properties, Matematik, Bilgi Sistemleri, Non-linear optical analyses, Kâğıt ve Ahşap, Kompozitler, Sibernitik, Malzeme Bilimleri, Bahçe Bitkileri, Entomoloji, Fizikokimya, Zooloji, Nükleer, Organik, Bitki Bilimleri, Biyoloji Çeşitliliğinin Korunması, Genetik ve Kalıtım, Özellik ve Test, Mantar Bilimi, Su Kaynakları, Hava ve Uzay, Taşınım Bilimi ve Teknolojisi, Analitik, Nükleer Bilim ve Teknolojisi, Hücre ve Doku Mühendisliği, Orman Mühendisliği, Biyoloji, Katı Hal, Tarımsal Ekonomi ve Politika, N-benzyloxycarbonyloxy-5-norbornene-2,3-dicarboximide,Vibrational spectroscopy, Maden İşletme ve Cevher Hazırlama, Deniz ve Tatlı Su Biyolojisi, Tekstil, Elektrik ve Elektronik, 1H and 13C NMR chemical shifts, Fizik, Jeoloji, İmalat Mühendisliği, Mimarlık, N-benzyloxycarbonyloxy-5-norbornene-2,3-dicarboximide,Vibrational spectroscopy; 1H and 13C NMR chemical shifts; Non-linear optical analyses; DFT/CAM-B3LYP, Kuş Bilimi, Donanım ve Mimari, Nanobilim ve Nanoteknoloji, Uygulamalı, Robotik, İstatistik ve Olasılık, Bilgisayar Bilimleri, Metalürji Mühendisliği, Endüstri Mühendisliği, Limnoloji, Seramik, İnşaat ve Yapı Teknolojisi, Toprak Bilimi, Kaplamalar ve Filmler, Savunma Bilimleri, Ziraat Mühendisliği, 541, Akışkanlar ve Plazma, DFT/CAM-B3LYP, Çevre Bilimleri, Yazılım Mühendisliği, Çevre Mühendisliği, Görüntüleme Bilimi ve Fotoğraf Teknolojisi, Biyomalzemeler, Atomik ve Moleküler Kimya

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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