1-(2-NITROPHENYL)PIPERAZINE: NMR, RAMAN, FTIR AND DFT STUDIES

Cemal Parlak; Özgür Alver

doi:10.18038/btda.64950

EN

1-(2-NITROPHENYL)PIPERAZINE: NMR, RAMAN, FTIR AND DFT STUDIES

Abstract

The structure of 1-(2-nitrophenyl)piperazine (NPP, C₁₀H₁₃N₃O₂) was characterized by nuclear magnetic resonance (NMR), Fourier Transform infrared (FTIR) and Raman techniques. The conformational analysis, nuclear magnetic shielding tensors, normal mode frequencies and corresponding vibrational assignments of NPP were examined using the density functional theory (DFT), with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-31G(d) and 6-311++G(d,p) basis sets. Reliable vibrational assignments were investigated by the total energy distributions (TED) obtained with scaled quantum mechanical (SQM) method. The hydrogen of NH group in piperazine and the phenyl fragment of NPP equatorially oriented relative to piperazine. There is a good agreement between the experimentally determined nuclear magnetic shielding tensors and vibrational frequencies of NPP and those predicted theoretically.

Keywords

1-(2-nitrophenyl)piperazine, NMR, Vibrational Spectra, DFT

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Details

Primary Language

English

Subjects

Engineering

Journal Section

Research Article

Authors

Cemal Parlak

Özgür Alver

Publication Date

October 3, 2016

Submission Date

March 10, 2016

Acceptance Date

-

Published in Issue

Year 2016 Volume: 17 Number: 3

DOI

https://doi.org/10.18038/btda.64950

IZ

https://izlik.org/JA88YE57RA

APA

Parlak, C., & Alver, Ö. (2016). 1-(2-NITROPHENYL)PIPERAZINE: NMR, RAMAN, FTIR AND DFT STUDIES. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering, 17(3), 521-529. https://doi.org/10.18038/btda.64950

AMA

1.Parlak C, Alver Ö. 1-(2-NITROPHENYL)PIPERAZINE: NMR, RAMAN, FTIR AND DFT STUDIES. AUJST-A. 2016;17(3):521-529. doi:10.18038/btda.64950

Chicago

Parlak, Cemal, and Özgür Alver. 2016. “1-(2-NITROPHENYL)PIPERAZINE: NMR, RAMAN, FTIR AND DFT STUDIES”. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 17 (3): 521-29. https://doi.org/10.18038/btda.64950.

EndNote

Parlak C, Alver Ö (October 1, 2016) 1-(2-NITROPHENYL)PIPERAZINE: NMR, RAMAN, FTIR AND DFT STUDIES. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 17 3 521–529.

IEEE

[1]C. Parlak and Ö. Alver, “1-(2-NITROPHENYL)PIPERAZINE: NMR, RAMAN, FTIR AND DFT STUDIES”, AUJST-A, vol. 17, no. 3, pp. 521–529, Oct. 2016, doi: 10.18038/btda.64950.

ISNAD

Parlak, Cemal - Alver, Özgür. “1-(2-NITROPHENYL)PIPERAZINE: NMR, RAMAN, FTIR AND DFT STUDIES”. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 17/3 (October 1, 2016): 521-529. https://doi.org/10.18038/btda.64950.

JAMA

1.Parlak C, Alver Ö. 1-(2-NITROPHENYL)PIPERAZINE: NMR, RAMAN, FTIR AND DFT STUDIES. AUJST-A. 2016;17:521–529.

MLA

Parlak, Cemal, and Özgür Alver. “1-(2-NITROPHENYL)PIPERAZINE: NMR, RAMAN, FTIR AND DFT STUDIES”. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering, vol. 17, no. 3, Oct. 2016, pp. 521-9, doi:10.18038/btda.64950.

Vancouver

1.Cemal Parlak, Özgür Alver. 1-(2-NITROPHENYL)PIPERAZINE: NMR, RAMAN, FTIR AND DFT STUDIES. AUJST-A. 2016 Oct. 1;17(3):521-9. doi:10.18038/btda.64950

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