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

Serpil Eryılmaz; Kerem Mesci; Melek Gül; Ersin İnkaya

doi:10.18038/aubtda.267054

EN

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

Abstract

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.

Keywords

Bisisoxaoline,DFT,Single Crystal X-ray,FT-IR

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Details

Primary Language

English

Subjects

Engineering

Journal Section

Research Article

Authors

Serpil Eryılmaz
AMASYA ÜNİVERSİTESİ
Türkiye

Kerem Mesci This is me
AMASYA ÜNİVERSİTESİ
Türkiye

Melek Gül
AMASYA ÜNİVERSİTESİ
Türkiye

Ersin İnkaya This is me
AMASYA ÜNİVERSİTESİ
Türkiye

Publication Date

December 1, 2016

Submission Date

November 17, 2016

Acceptance Date

November 22, 2016

Published in Issue

Year 2016 Volume: 17 Number: 4

DOI

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

IZ

https://izlik.org/JA74PU84HJ

APA

Eryılmaz, S., Mesci, K., Gül, M., & İnkaya, E. (2016). THE INVESTIGATION OF SPECTROSCOPIC AND THEORETICAL METHODS OF BISISOXAOLINE DERIVATIVE OF NORBORNADIEN. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering, 17(4), 641-659. https://doi.org/10.18038/aubtda.267054

AMA

1.Eryılmaz S, Mesci K, Gül M, İnkaya E. THE INVESTIGATION OF SPECTROSCOPIC AND THEORETICAL METHODS OF BISISOXAOLINE DERIVATIVE OF NORBORNADIEN. AUJST-A. 2016;17(4):641-659. doi:10.18038/aubtda.267054

Chicago

Eryılmaz, Serpil, Kerem Mesci, Melek Gül, and Ersin İnkaya. 2016. “THE INVESTIGATION OF SPECTROSCOPIC AND THEORETICAL METHODS OF BISISOXAOLINE DERIVATIVE OF NORBORNADIEN”. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 17 (4): 641-59. https://doi.org/10.18038/aubtda.267054.

EndNote

Eryılmaz S, Mesci K, Gül M, İnkaya E (December 1, 2016) THE INVESTIGATION OF SPECTROSCOPIC AND THEORETICAL METHODS OF BISISOXAOLINE DERIVATIVE OF NORBORNADIEN. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 17 4 641–659.

IEEE

[1]S. Eryılmaz, K. Mesci, M. Gül, and E. İnkaya, “THE INVESTIGATION OF SPECTROSCOPIC AND THEORETICAL METHODS OF BISISOXAOLINE DERIVATIVE OF NORBORNADIEN”, AUJST-A, vol. 17, no. 4, pp. 641–659, Dec. 2016, doi: 10.18038/aubtda.267054.

ISNAD

Eryılmaz, Serpil - Mesci, Kerem - Gül, Melek - İnkaya, Ersin. “THE INVESTIGATION OF SPECTROSCOPIC AND THEORETICAL METHODS OF BISISOXAOLINE DERIVATIVE OF NORBORNADIEN”. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 17/4 (December 1, 2016): 641-659. https://doi.org/10.18038/aubtda.267054.

JAMA

1.Eryılmaz S, Mesci K, Gül M, İnkaya E. THE INVESTIGATION OF SPECTROSCOPIC AND THEORETICAL METHODS OF BISISOXAOLINE DERIVATIVE OF NORBORNADIEN. AUJST-A. 2016;17:641–659.

MLA

Eryılmaz, Serpil, et al. “THE INVESTIGATION OF SPECTROSCOPIC AND THEORETICAL METHODS OF BISISOXAOLINE DERIVATIVE OF NORBORNADIEN”. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering, vol. 17, no. 4, Dec. 2016, pp. 641-59, doi:10.18038/aubtda.267054.

Vancouver

1.Serpil Eryılmaz, Kerem Mesci, Melek Gül, Ersin İnkaya. THE INVESTIGATION OF SPECTROSCOPIC AND THEORETICAL METHODS OF BISISOXAOLINE DERIVATIVE OF NORBORNADIEN. AUJST-A. 2016 Dec. 1;17(4):641-59. doi:10.18038/aubtda.267054

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