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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Main Authors: Nuri ÖZTÜRK, Yelda Bingöl ALPASLAN, Gökhan ALPASLAN, Can ALAŞALVAR, Halil GÖKCE
Format: Article
Language:English
Published: Suleyman Demirel University 2018-02-01
Series:Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi
Subjects:
Online Access:http://dergipark.org.tr/sdufenbed/issue/37055/425677?publisher=sdu-1
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spelling 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
collection 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
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