Studying the Theoretical Aspect of 2-(Methylamino)Pyridine by DFT and Other Calculations

Authors

  • Tirtha PratimAdhikary   Assistant Professor, Department of Physics, Hooghly Mohsin College, Chuchura, Hooghly, West Bengal, India

Keywords:

2-(Methylamino) Pyridine, ESIPT, Artificial Neural Network

Abstract

We have tried to study organic drug 2-(Methylamino) Pyridine (2MAP) by Theoretical point of view. The calculated ground and excited state potential, charge density, bond length and dipole moment evince that 2MAP is conducive to ESIPT.

References

  1. A. Weller, Naturewissenschaften 42 (1955) 175.
  2. A. Weller, Discuss. Faraday Soc. 27 (1959) 28.
  3. K.M. Solntsev, E.N. Sullivan, L.M. Tolbart, S. Ashkenazi, P. Leiderman, D. Huppert, J. Am. Chem. Soc. 126 (2004) 12701.
  4. H. Ushiyama, K. Takatsuka, Angew. Chem. Int. Ed. 44 (2005) 1237.
  5. J.L. Perez-Lustres, F. Rodriguez-Prieto, M. Mosquera, T.A. Senyushkina, N.P. Ernsting, S.A. Kovalenko, J. Am. Chem. Soc. 129 (2007) 5408.
  6. M.H. Van Benthem, G.D. Gillispie, J. Phys. Chem. 88 (1984) 2954.
  7. K.P. Ghiggino, A.D. Scully, H.I. Leaver, J. Phys. Chem. 90 (1986) 5089.
  8. E. M Kosower, D. Huppert, Annu. Rev. Phys. Chem. 37 (1986) 127.
  9. J. Goodman, L.E. Brus, J. Am. Chem. Soc. 100 (1978) 7472.
  10. J.L. Herek, S. Pederson, L. Banares, A.H. Zewail, J. Chem. Phys. 97 (1992) 9046.
  11. K.Y. Law, J. Shoham, J. Phys. Chem. 99 (1995) 12103.
  12. J.A. Reese, T.V. Nguyen, T.M. Korter, D.W. Pratt, J. Am. Chem. Soc. 126 (2004) 11387.
  13. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
  14. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A.Montgomery, Jr., T. Vreven, K.N.Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V.Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A.Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R.Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O.Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J. A. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S.  Dapprich,  A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P.Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M.Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, C. Gonzalez and J.A. Pople, GAUSSIAN 03 (Revision C.02), Gaussian, Inc., Wallingford, CT, 2004.
  15. J. B Foresman, M. Head-Gordon, J.A. Pople, M.J. Frisch, J. Phys. Chem. 96 (1992) 135.
  16. R.E. Stratmann, G.E. Scuseria, M.J. Frisch, J. Chem. Phys. 109 (1998) 8218.

Downloads

Published

2016-12-30

Issue

Section

Research Articles

How to Cite

[1]
Tirtha PratimAdhikary "Studying the Theoretical Aspect of 2-(Methylamino)Pyridine by DFT and Other Calculations" International Journal of Scientific Research in Science, Engineering and Technology (IJSRSET), Print ISSN : 2395-1990, Online ISSN : 2394-4099, Volume 2, Issue 6, pp.839-841, November-December-2016.