Theoretical and experimental studies of vibrational spectra and thermal analysis of 2-nitroaniline and its cation
Sachidanandam Azhagiri
1
,
Govindaswamy Ranganathan Ramkumaar
1
,
Suryanarayan Jayakumar
2
,
Subramanian Kumaresan
3
,
Ramadoss Arunbalaji
1
,
Sethu Gunasekaran
1
,
Srinivasan Shanmugam
4
1
Department of Physics, Pachaiyappa’s College, Chennai, India
|
2
Department of Physics, RKM Vivekananda College, Chennai, India
|
3
Department of Physics, Arulmigu Meenakshi Amman College of Engineering, Vadamavandal, India
|
4
Department of Physics, L. N. Government College, Ponneri, India
|
Publication type: Journal Article
Publication date: 2009-06-06
scimago Q3
wos Q3
SJR: 0.376
CiteScore: 3.8
Impact factor: 2.5
ISSN: 16102940, 09485023
PubMed ID:
19504134
Catalysis
Organic Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Computer Science Applications
Computational Theory and Mathematics
Abstract
The FTIR spectrum of 2-nitroaniline was recorded in the regions 4000–400 cm−1. The optimized molecular geometry, bond orders, atomic charges, harmonic vibrational wave numbers and intensities of vibrational bands of 2-nitroaniline and its cation were calculated at DFT levels invoking two different basis sets 6-31G** and 6-31+G** using Gaussian 03W program. The X-ray geometry and FTIR vibrational frequencies were compared with the results of DFT calculations. The thermal stability of 2NA is studied by the thermo gravimetric analysis (TGA). Experimental degradation process of 2-nitroaniline was interpreted with the bond order analysis. The Mulliken atomic charge analysis was also made in the present study. Based on the molecular geometry and Mulliken charge analysis, intra molecular hydrogen bonding was identified.
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GOST
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Azhagiri S. et al. Theoretical and experimental studies of vibrational spectra and thermal analysis of 2-nitroaniline and its cation // Journal of Molecular Modeling. 2009. Vol. 16. No. 1. pp. 87-94.
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Azhagiri S., Ramkumaar G. R., Jayakumar S., Kumaresan S., Arunbalaji R., Gunasekaran S., Shanmugam S. Theoretical and experimental studies of vibrational spectra and thermal analysis of 2-nitroaniline and its cation // Journal of Molecular Modeling. 2009. Vol. 16. No. 1. pp. 87-94.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1007/s00894-009-0522-1
UR - https://doi.org/10.1007/s00894-009-0522-1
TI - Theoretical and experimental studies of vibrational spectra and thermal analysis of 2-nitroaniline and its cation
T2 - Journal of Molecular Modeling
AU - Azhagiri, Sachidanandam
AU - Ramkumaar, Govindaswamy Ranganathan
AU - Jayakumar, Suryanarayan
AU - Kumaresan, Subramanian
AU - Arunbalaji, Ramadoss
AU - Gunasekaran, Sethu
AU - Shanmugam, Srinivasan
PY - 2009
DA - 2009/06/06
PB - Springer Nature
SP - 87-94
IS - 1
VL - 16
PMID - 19504134
SN - 1610-2940
SN - 0948-5023
ER -
Cite this
BibTex (up to 50 authors)
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@article{2009_Azhagiri,
author = {Sachidanandam Azhagiri and Govindaswamy Ranganathan Ramkumaar and Suryanarayan Jayakumar and Subramanian Kumaresan and Ramadoss Arunbalaji and Sethu Gunasekaran and Srinivasan Shanmugam},
title = {Theoretical and experimental studies of vibrational spectra and thermal analysis of 2-nitroaniline and its cation},
journal = {Journal of Molecular Modeling},
year = {2009},
volume = {16},
publisher = {Springer Nature},
month = {jun},
url = {https://doi.org/10.1007/s00894-009-0522-1},
number = {1},
pages = {87--94},
doi = {10.1007/s00894-009-0522-1}
}
Cite this
MLA
Copy
Azhagiri, Sachidanandam, et al. “Theoretical and experimental studies of vibrational spectra and thermal analysis of 2-nitroaniline and its cation.” Journal of Molecular Modeling, vol. 16, no. 1, Jun. 2009, pp. 87-94. https://doi.org/10.1007/s00894-009-0522-1.