THE INVESTIGATION OF SPECTROSCOPIC AND THEORETICAL METHODS OF BISISOXAOLINE DERIVATIVE OF NORBORNADIEN

Serpil ERYILMAZ; Kerem MESCİ; Melek GÜL; Ersin İNKAYA

doi:https://doi.org/10.18038/aubtda.267054

Makale detayları

THE INVESTIGATION OF SPECTROSCOPIC AND THEORETICAL METHODS OF BISISOXAOLINE DERIVATIVE OF NORBORNADIEN

Yazarlar:

Serpil ERYILMAZ | Kerem MESCİ | Melek GÜL | Ersin İNKAYA

Yayıncı:

Eskisehir Technical University

Ana Başlıklar:

Uygulamalı fizik

Dergi:

Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 2016 Vol.17 Issue 4, pp.641-659

Belge Tipi:

Makale

Yayın Tarihi:

11/2016

Belge Dili:

Türkçe

Document ID (Org No.):

2000417215

pISSN:

2667-4211

DOI:

https://doi.org/10.18038/aubtda.267054

Özet:

 


In this study, the synthesis of bisisoxaoline
derivative of norbornadien from heterocyclic compounds was performed via
1,3-dipolar cycloaddition reaction, the structural properties of derivative characterized
by spectroscopic analysis such as FT-IR, 1H-NMR, 13C-NMR,
UV-Vis and the single-crystal X-ray diffraction technique. The 3,7-bis(4-(tert-butyl)phenyl)-3a,4,4a,7a,8,8a-hexahydro-4,8-methanobenzo[1,2-d:4,5-d’]diisoxazole
compound was optimized using Density Functional Theory (DFT/B3LYP) method with
6-311G(d,p) basis set in the ground state and the geometric parameters compared
with single-crystal X-ray diffraction technique. The compound crystallizes in
the monoclinic space group C2/c with a = 20.634(4) Å, b = 11.179(2) Å, c = 11.0690(17)
Å and Z = 4 unit cell parameters. Also,
the spectral results were examined with calculated vibrational frequencies, 1H-NMR, 13C-NMR
chemical shift values and absorption wavelengths, theoretically. The energetic
behaviour of the compound in different solvent media was examined with
TD-DFT/B3LYP method and 6-311G(d,p) basis set using the Conductor Polarizable
Continuum Model (CPCM). The frontier molecular orbitals (FMOs), molecular
electrostatic potential (MEP) and electronic structure parameters (dipole
moment, electronegativity, chemical hardness-softness, ionization potential,
electron affinity, etc.) were examined to get information about the chemical
stability of the structure. 


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Makale detayları

THE INVESTIGATION OF SPECTROSCOPIC AND THEORETICAL METHODS OF BISISOXAOLINE DERIVATIVE OF NORBORNADIEN

Yazarlar: Serpil ERYILMAZ | Kerem MESCİ | Melek GÜL | Ersin İNKAYA

Yayıncı: Eskisehir Technical University

Ana Başlıklar: Uygulamalı fizik

Dergi: Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 2016 Vol.17 Issue 4, pp.641-659

Belge Tipi: Makale

Yayın Tarihi: 11/2016

Belge Dili: Türkçe

Document ID (Org No.): 2000417215

pISSN: 2667-4211

DOI: https://doi.org/10.18038/aubtda.267054

Sayı

Yazarlar:

Serpil ERYILMAZ | Kerem MESCİ | Melek GÜL | Ersin İNKAYA

Yayıncı:

Eskisehir Technical University

Ana Başlıklar:

Uygulamalı fizik

Dergi:

Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 2016 Vol.17 Issue 4, pp.641-659

Belge Tipi:

Makale

Yayın Tarihi:

11/2016

Belge Dili:

Türkçe

Document ID (Org No.):

2000417215

pISSN:

2667-4211

DOI:

https://doi.org/10.18038/aubtda.267054