Yıl 2018, Cilt 22, Sayı 1, Sayfalar 107 - 120 2018-02-21

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

Nuri ÖZTÜRK [1] , Yelda Bingöl ALPASLAN [2] , Gökhan ALPASLAN [3] , Can ALAŞALVAR [4] , Halil GÖKCE [5]

598 149

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.
N-benzyloxycarbonyloxy-5-norbornene-2, 3-dicarboximide, Vibrational spectroscopy; 1H and 13C NMR chemical shifts; Non-linear optical analyses; DFT/CAM-B3LYP
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Konular
Dergi Bölümü Makaleler
Yazarlar

Yazar: Nuri ÖZTÜRK
E-posta: nuri.ozturk@giresun.edu.tr

Yazar: Yelda Bingöl ALPASLAN
E-posta: yelda.alpaslan@giresun.edu.tr

Yazar: Gökhan ALPASLAN
E-posta: gokhan.alpaslan@giresun.edu.tr

Yazar: Can ALAŞALVAR
E-posta: can.alasalvar@giresun.edu.tr

Yazar: Halil GÖKCE
E-posta: halil.gokce@giresun.edu.tr

Bibtex @ { sdufenbed425677, journal = {Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi}, issn = {}, address = {Süleyman Demirel Üniversitesi}, year = {2018}, volume = {22}, pages = {107 - 120}, doi = {10.19113/sdufbed.01322}, 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}, key = {cite}, author = {ALPASLAN, Yelda Bingöl and ÖZTÜRK, Nuri and GÖKCE, Halil and ALPASLAN, Gökhan and ALAŞALVAR, Can} }
APA ÖZTÜRK, N , ALPASLAN, Y , ALPASLAN, G , ALAŞALVAR, C , GÖKCE, H . (2018). 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, 22 (1), 107-120. Retrieved from http://dergipark.gov.tr/sdufenbed/issue/37055/425677
MLA ÖZTÜRK, N , ALPASLAN, Y , ALPASLAN, G , ALAŞALVAR, C , GÖKCE, H . "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 22 (2018): 107-120 <http://dergipark.gov.tr/sdufenbed/issue/37055/425677>
Chicago ÖZTÜRK, N , ALPASLAN, Y , ALPASLAN, G , ALAŞALVAR, C , GÖKCE, H . "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 22 (2018): 107-120
RIS TY - JOUR T1 - 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 AU - Nuri ÖZTÜRK , Yelda Bingöl ALPASLAN , Gökhan ALPASLAN , Can ALAŞALVAR , Halil GÖKCE Y1 - 2018 PY - 2018 N1 - DO - T2 - Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi JF - Journal JO - JOR SP - 107 EP - 120 VL - 22 IS - 1 SN - -1308-6529 M3 - UR - Y2 - 2018 ER -
EndNote %0 Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi 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 %A Nuri ÖZTÜRK , Yelda Bingöl ALPASLAN , Gökhan ALPASLAN , Can ALAŞALVAR , Halil GÖKCE %T 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 %D 2018 %J Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi %P -1308-6529 %V 22 %N 1 %R %U