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
The experimental spectroscopic investigation of N-benzyloxycarbonyloxy-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...
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doaj-0505a395bb3b45ec908a53d10ff110532020-11-25T00:28:53ZengSuleyman Demirel UniversitySüleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi1308-65292018-02-0122110712010.19113/sdufbed.013221113Structural, 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 MoleculeNuri ÖZTÜRKYelda Bingöl ALPASLANGökhan ALPASLANCan ALAŞALVARHalil GÖKCEThe experimental spectroscopic investigation of N-benzyloxycarbonyloxy-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 (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.http://dergipark.org.tr/sdufenbed/issue/37055/425677?publisher=sdu-1N-benzyloxycarbonyloxy-5-norbornene-23-dicarboximideVibrational spectroscopy; 1H and 13C NMR chemical shifts; Non-linear optical analyses; DFT/CAM-B3LYP |
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DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Nuri ÖZTÜRK Yelda Bingöl ALPASLAN Gökhan ALPASLAN Can ALAŞALVAR Halil GÖKCE |
spellingShingle |
Nuri ÖZTÜRK Yelda Bingöl ALPASLAN Gökhan ALPASLAN Can ALAŞALVAR Halil GÖKCE 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 Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi N-benzyloxycarbonyloxy-5-norbornene-2 3-dicarboximide Vibrational spectroscopy; 1H and 13C NMR chemical shifts; Non-linear optical analyses; DFT/CAM-B3LYP |
author_facet |
Nuri ÖZTÜRK Yelda Bingöl ALPASLAN Gökhan ALPASLAN Can ALAŞALVAR Halil GÖKCE |
author_sort |
Nuri ÖZTÜRK |
title |
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 |
title_short |
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 |
title_full |
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 |
title_fullStr |
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 |
title_full_unstemmed |
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 |
title_sort |
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 |
publisher |
Suleyman Demirel University |
series |
Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi |
issn |
1308-6529 |
publishDate |
2018-02-01 |
description |
The experimental spectroscopic investigation of N-benzyloxycarbonyloxy-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 (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. |
topic |
N-benzyloxycarbonyloxy-5-norbornene-2 3-dicarboximide Vibrational spectroscopy; 1H and 13C NMR chemical shifts; Non-linear optical analyses; DFT/CAM-B3LYP |
url |
http://dergipark.org.tr/sdufenbed/issue/37055/425677?publisher=sdu-1 |
work_keys_str_mv |
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