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Comparative Studies of Infrared Spectral Simulation of Some Benzoyl Derivatives of N-Heterocyclic Compounds Using Semi-Empirical Methods
Corresponding Author(s) : Kishor Arora
Asian Journal of Chemistry,
Vol. 32 No. 10 (2020): Vol 32 Issue 10
Abstract
Simulation studies based on ab initio, semi-empirical or density functional (DFT) calculations are now becoming common among the researchers who are pursuing their intereset in theoretical chemistry. These studies are based on quantum chemical softwares. These studies provide better insight for the structural and other parameters of the compounds. The present paper includes the studies on synthesis or procurement along with the simulated IR spectra of some benzoyl derivatives of N-heterocyclic compounds viz. 2-aminopyridine, 4-aminoantipyrine, 2-aminopyrimidine or 3-aminopyridine using four different AM1, PM3, MNDO and ZINDO1 semi-empirical methods. Among the methods used for the study, AM1 method is more reliable and more accurate so far as the prediction of spectral results is concerned.
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- A.S. Christensen, T. Kubar, Q. Cui and M. Elstner, Chem. Rev., 116, 5301 (2016); https://doi.org/10.1021/acs.chemrev.5b00584
- M.J.S. Dewar, E.G. Zoebisch, E.F. Healy and J.J.P. Stewart, J. Am. Chem. Soc., 107, 3902 (1985); https://doi.org/10.1021/ja00299a024
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- J.J.P. Stewart, J. Comput. Chem., 10, 221 (1989); https://doi.org/10.1002/jcc.540100209
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- N.A. Besley, Phil. Trans. R. Soc. A, 365, 2799 (2007); https://doi.org/10.1098/rsta.2007.0018
- M. Gastegger, J. Behler and P. Marquetand, Chem. Sci., 8, 6924 (2017); https://doi.org/10.1039/C7SC02267K
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References
A.S. Christensen, T. Kubar, Q. Cui and M. Elstner, Chem. Rev., 116, 5301 (2016); https://doi.org/10.1021/acs.chemrev.5b00584
M.J.S. Dewar, E.G. Zoebisch, E.F. Healy and J.J.P. Stewart, J. Am. Chem. Soc., 107, 3902 (1985); https://doi.org/10.1021/ja00299a024
J.J.P. Stewart, J. Comput. Chem., 10, 209 (1989); https://doi.org/10.1002/jcc.540100208
J.J.P. Stewart, J. Comput. Chem., 10, 221 (1989); https://doi.org/10.1002/jcc.540100209
Z. Xiaobo, Z. Jiewen, M.J.W. Povey, M. Holmes and M. Hanpin, Anal. Chim. Acta, 667, 14 (2010); https://doi.org/10.1016/j.aca.2010.03.048
L. Norgaard, A. Saudland, J. Wagner, J.P. Nielsen, L. Munck and S.B. Engelsen, Appl. Spectrosc., 54, 413 (2000); https://doi.org/10.1366/0003702001949500
J.D. Kubicki and H.D. Watts, Minerals, 9, 141 (2019); https://doi.org/10.3390/min9030141
M.A, Palafox, Phys. Sci. Rev., 2, 20160132 (2017); https://doi.org/10.1515/psr-2016-0132
N.A. Besley, Phil. Trans. R. Soc. A, 365, 2799 (2007); https://doi.org/10.1098/rsta.2007.0018
M. Gastegger, J. Behler and P. Marquetand, Chem. Sci., 8, 6924 (2017); https://doi.org/10.1039/C7SC02267K
P. Bour, J. Sopkova, J. Bednarova, P. Malon and T.A. Keiderling, J. Comput. Chem., 18, 646 (1997); https://doi.org/10.1002/(SICI)1096-987X(19970415)18:5<646::AIDJCC6>3.0.CO;2-N
X.-Y. Chen, Y.-P. Chen, F. Chai, Y.-Q. Sun and B.-H. Huang, J. Mol. Struct., 1035, 462 (2013); https://doi.org/10.1016/j.molstruc.2012.12.024
T.Ö. Öge, J. Spectrosc., 2018, 8573014 (2018); https://doi.org/10.1155/2018/8573014
R. Simbizi, G. Gahungu and M.T. Nguyen, Spectrochim. Acta A: Mol. Biomol. Spectrosc., 239, 118393 (2020); https://doi.org/10.1016/j.saa.2020.118393
I. Carnimeo, C. Puzzarini, N. Tasinato, P. Stoppa, A.P. Charmet, M. Biczysko, C. Cappelli and V. Barone, J. Chem. Phys., 139, 074310 (2013); https://doi.org/10.1063/1.4817401
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski and D.J. Fox, Gaussian 09, Revision C.02, Gaussian Inc., Wallingford CT (2010).
J. Han, G. Li, T. Wang, Inorg. Chim. Acta, 392, 374 (2012); https://doi.org/10.1016/j.ica.2012.03.056