Welcome to JENT its Friday 19th of January 2018

Journal of Environmental Nanotechnology

(A Quarterly Peer-reviewed and Refereed International Journal)
ISSN(Print):2279-07 48; ISSN(Online):2319-5541
CODEN:JENOE2

The spectroscopic investigation of 3-amino-2-pyrazinecarboxylicacid and methyl-3-amino-2-pyrazinecarboxylate - A Comparative Study

Abstract

The FTIR and FT-Raman spectra of 3-amino-2-pyrazinecarboxylicacid (APC) and methyl-3-amino-2-pyrazinecarboxylate (MAPC) have been recorded in the region 4000-400 cm-1 and 3500-100 cm-1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of the compounds were obtained by the density functional theory using 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. A detailed interpretation of the infrared and Raman spectra were also reported based on potential energy distribution (PED). 1H and 13C NMR spectra were recorded and its corresponding nuclear magnetic resonance chemical shifts of the molecule were also calculated using the gauge independent atomic orbital (GIAO) method. UV-Visible spectrum of these compounds was recorded and the electronic properties HOMO and LUMO energies were measured by TD-DFT approach. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Furthermore, molecular electrostatic potential was performed. Molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO).

Article Type: Research Article

Corresponding Author: N. Prabavathi  1  

Email: n.prabavathi@yahoo.co.in

This article has not yet been cited.

N. Prabavathi  1*,  A. Nilufer  2.  

1, 2. Department of Physics, Sri Sarada College for women (Autonomous), Salem, TN, India

J. Environ. Nanotechnol. Volume 3, No.2 pp. 130-149
ISSN: 2279-0748 eISSN: 2319-5541
ENT143083.pdf
Download Citation

Reference

Benito Reyes-Trejo, Diana Guerra-Ramírez, Holber Zuleta-Prada, Rosa Santillán, María Elena Sánchez-Mendoza, Jesús Arrieta and Lino Reyes, Molecular Disorder in (‒)-Encecanescin, Molecules, 19, 4695-4707 (2014). http://dx.doi.org/10.3390/molecules19044695.

Chacko Yohannan Panicker, Hema Tresa Varghese, Thaha Thansani., Spectroscopic studies and Hartree-Fock ab initio calculations of a substituted amide of pyrazine-2-carboxylic acid-C16H18ClN3O, Turk J Chem., 33, 633-646, (2009) http://dx.doi.org/ 10.3906/kim-0808-14.

Karnan, M., Balachandran, V., Murugan, M., Vibrational spectroscopic (FT-IR and FT-Raman) studies, natural bond orbital analysis and molecular electrostatic potential surface of 3-hydroxy-6-methyl-2-nitropyridine, Spectrochim. Acta Part A., 96, 51-62 (2012). http://dx.doi.org/10.1016/j.saa.2012.05.007

Krishnakumar, V. and Prabavathi, N., Scaled quantum chemical calculations and FTIR, FT-Raman spectral analysis of 2-Methylpyrazine, Spectrochim. Acta Part A., 72, 743-747 (2009). http://dx.doi.org/10.1016/j.saa.2008.11.012

Lynnette Joseph, Sajan, D., Reshmy, R., Arun Sasi, B. S., Erdogdu, Y., Kurien Thomas, K., Vibrational spectra, structural conformations, scaled quantum chemical calculations and NBO analysis of 3-acetyl-7-methoxycoumarin, Spectrochim. Acta Part A., 99, 234-247 (2012).http://dx.doi.org/10.1016/j.saa.2012.07.084

Mukherjee, V., Singh, N.P., Yadav, R.A., Optimized geometry and vibrational spectra and NBO analysis of solid state 2,4,6-tri-fluorobenzoic acid hydrogen bonded dimer, J. Mol. Struct., 988, 24-34(2011). http://dx.doi.org/10.1016/j.molstruc.2010.11.064

Prabavathi, N., Nilufer, A., Krishnakumar, V., Akilandeswari, L., Spectroscopic, electronic structure and natural bond analysis of 2-aminopyrimidine and 4-aminopyrazolo[3,4-d]pyrimidine: A comparative study, Spectrochim. Acta Part A, 96, 226-241(2012). http://dx.doi.org/10.1016/j.saa.2012.05.015 

Prabavathi, N., Nilufer, A., Krishnakumar, V., Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), NBO and HOMO–LUMO analysis of 2-quinoxaline carboxylic acid, Spectrochim. Acta Part A., 92, 325-335 (2012). http://dx.doi.org/10.1016/j.saa.2012.02.105

Prabavathi, N., Nilufer, A., Krishnakumar, V., Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation, conformational stability, NLO properties, HOMO–LUMO and NBO analysis of hydroxyquinoline derivatives by density functional theory calculations, Spectrochim. Acta Part A, 114, 449-474 (2013). http://dx.doi.org/10.1016/j.saa.2013.05.011

Prasad, M. V. S., Udaya Sri, N., Veeraiah, A., Veeraiah, V., Chaitanya, K., Molecular structure, vibrational spectroscopic (FTIR, FT-Raman),UV-Vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of 2,6-dichloropyrazine by ab inito HF and density functional method, J. At. Mol. Sci., 4 (1), 1-17(2013). http://dx.doi.org/10.1016/j.molstruc.2010.11.064 

Sebastian, S. and Sundaraganesan, N., The spectroscopic (FT-IR, FT-IR gas phase, FT-Raman and UV) and NBO analysis of 4-Hydroxypiperidine by density functional method, Spectrochim. Acta Part A., 75, 941-952(2010). http://dx.doi.org/10.1016/j.saa.2009.11.030

Sebastian, S., Sylvestre, S., Sundaraganesan, N., Amalanathan, M., Ayyapan, S., Oudayakumar, K. and Karthikeyan, B., Vibrational spectra, molecular structure, natural bond orbital, first order hyperpolarizability, TD-DFT and thermodynamic analysis of 4-amino-3-hydroxy-1-naphthalenesulfonic acid by DFT approach, Spectrochim. Acta Part A., 107, 167-178 (2013). http://dx.doi.org/10.1016/j.saa.2013.01.041

>>