Density Functional Theory Based Investigation of (2E)-1-(Anthracen-9-yl)-3-(3,4-Dichlorophenyl)Prop-2-En-1-One

Authors

  • R. K. Dongare  Department of Chemistry, Ahmednagar College, Ahmednagar, Maharashtra, India

Keywords:

DFT, B3LYP, QSAR

Abstract

DFT/B3LYP method has been employed to study recently synthesized (2E)-1-(Anthracen-9-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one. In the present work, the calculated values, i.e. geometric parameters, mulliken charges, frontier orbital analysis, dipole moments and QSAR properties are reported.

References

  1. C.W. Mai, M. Yaeghoobi, N. Abd-Rahman, Y.B. Kang, and M.R. Pichika, Chalcones with electron-withdrawing and electron- donating substituents: anticancer activity against trail resistant cancer cells, structure-activity relationship analysis and regulation of apoptotic proteins, Eur. J. Med. Chem., 77(2014) 378-387.
  2. S. Mukherjee,V. Kumar, A.K. Prasad ,H.G. Raj, M.E. Bracke, C.E. Olsen, S.C. Jain and V.S. Parmar, Synthetic and biological activity evaluation studies on novel 1,3-diarylpropenones, Bioorg. Med. Chem., 9 (2001) 337-345.
  3. Y.M. Lin, Y. Zhou, M.T. Flavin, L.M. Zhou, W. Nie and F.C. Chen, Chalcones and flavonoids as anti-tuberculosis agents, Bioorg. Med. Chem., 10 (2002) 2795-2802.
  4. S.N. Lopez, M.V. Castelli, S.A. Zacchino, J.N. Dominguez, G. Lobo, C.C Jaime, J.C.G. Cortes, J.C. Ribas, C. Devia, M.R. Ana and D.E. Ricardo, In vitro antifungal evaluation and structure-activity relationships of a new series of chalcone derivatives and synthetic analogues, with inhibitory properties against polymers of the fungal cell wall, Bioorg. Med. Chem., 9 (2001) 1999-2013.
  5. A. Agarwal, K. Srivastava, S.K. Puri and P.M.S. Chauhan, synthesis of 2,4,6-trisubstituted pyrimidines as antimalarial agents, Bioorg. Med. Chem., 13 (2005) 4645-4650.
  6. R. Abonia, D, Insausty, J. Castillo, B. Insausty, J. Quiroga, M. Nogueras and J. Cobo, Synthesis of novel quinoline-2-one based chalcones of potential anti-tumor activity,Eur. J. Med. Chem., 57 (2012) 29-40.
  7. V.Sharma, A. Chaudhary, S. Arora, A.K. Saxena and M.P.S Ishar, β-Ion one drived chalcones as potent antiproliferative agents, Eur. J. Med. Chem., 69 (2013) 310-315.
  8. S. Shenvi, K. Kumar, K.S. Hatti, K. Rijesh and L. Diwakar, Synthesis, anticancer and antioxidant activities of 2, 4, 5-trimethoxy chalcones and analogues from asaronaldehyde: Structure- activity relationship, Eur. J. Med. Chem., 62 (2013) 435-442.
  9. B.K. Sarojini, B. Nrayana, B.V. Ashalatha, J. Indira and K.G. Lobo, Synthesis, crystal growth and studies on non-linear optical property of new chalcones, J. Cryst. Growth. 295(2006) 54-59.
  10. S. Shettigar, G. Umesh, K. Chadrasekharan, B.K. Sarojini and B. Narayana, Studies on third-order nonlinear optical properties of chalcone derivatives in polymer host, Optical Materials. 30 (2008) 1297-1303.
  11. P. Poornesh, S. Shettigar, G. Umesh, K.B. Manjunatha, K.P. Kamath, B.K. Sarojini and B. Narayana, Nonlinear optical studies on 1, 3-disubstituent chalcones doped polymer films, Optical Materials. 31 (2009) 854-859.
  12. J. Indira, P.P. Karat and B.K. Sarojini, Growth, characterization and nonlinear optical property of chalcone derivative, J. Cryst. Growth, 242 (2002) 209-214.
  13. V. D. Singh, V. V Salian, B. Narayana, B. K. Sarojini, Kamni1,S. Anthal, R.Kant, Synthesis and Crystal Structure of (2E)-1-(Anthracen-9-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one, Journal of Applied Chemistry, 10 (2017) 53-57.
  14. M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.J.Su, T.L.Windus, M.Dupuis, J.A.Montgomery, J.Comput.Chem. 14 (1993) 1347-1363.
  15. Liu X.H., Chen P.Q., Wang B.L., Li Y.H., Wang S.H., Li Z.M. Bioorg. Med. Chem. Lett. 17 (2007) 3784-3788.

International Journal of Scientific Research in Science, Engineering and Technology

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Published

2018-01-22

Issue

Volume 4, Issue 3, January-February-2018

Section

Research Articles

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How to Cite

[1]
R. K. Dongare, " Density Functional Theory Based Investigation of (2E)-1-(Anthracen-9-yl)-3-(3,4-Dichlorophenyl)Prop-2-En-1-One, International Journal of Scientific Research in Science, Engineering and Technology(IJSRSET), Print ISSN : 2395-1990, Online ISSN : 2394-4099, Volume 4, Issue 3, pp.10-13, January-February-2018.