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

Cemal Parlak; Özgür Alver

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

Article Details

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

Authors:

Cemal Parlak | Özgür Alver

Publisher:

Eskisehir Technical University

Main Topics:

Applied physics

Journal:

Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 2016 Vol.17 Issue 3, pp.521-529

Document Type:

Article

Publication Date:

10/2016

Document Language:

English

Document ID (Org No.):

2000417233

pISSN:

2667-4211

DOI:

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

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.

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Article Details

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

Authors: Cemal Parlak | Özgür Alver

Publisher: Eskisehir Technical University

Main Topics: Applied physics

Journal: Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 2016 Vol.17 Issue 3, pp.521-529

Document Type: Article

Publication Date: 10/2016

Document Language: English

Document ID (Org No.): 2000417233

pISSN: 2667-4211

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

Issues

Authors:

Cemal Parlak | Özgür Alver

Publisher:

Eskisehir Technical University

Main Topics:

Applied physics

Journal:

Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 2016 Vol.17 Issue 3, pp.521-529

Document Type:

Article

Publication Date:

10/2016

Document Language:

English

Document ID (Org No.):

2000417233

pISSN:

2667-4211

DOI:

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