FT-IR spectroscopy, intra-molecular C−H⋯O interactions, HOMO, LUMO, MESP analysis and biological activity of two natural products, triclisine and rufescine: DFT and QTAIM approaches

Ambrish Kumar Srivastava1, Anoop Kumar Pandey2, Sudha Jain3, Neeraj Misra1
1Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh 226007, India
2Department of Physics, Govt. D.P.G. College, Dantewada, Chhattisgarh 494449, India
3Department of Chemistry, University of Lucknow, Lucknow, Uttar Pradesh 226007, India

Tài liệu tham khảo

Rotard, 1987, Anal. Chem., 59, 65, 10.1021/ac00128a014 Chen, 1998, Environ. Sci. Technol., 32, 577, 10.1021/es970033n Hua, 2005, Talanta, 68, 31, 10.1016/j.talanta.2005.04.034 Barron, 2004, Mar. Environ. Res., 58, 95, 10.1016/j.marenvres.2004.03.001 Yan, 2008, J. Nat. Prod., 71, 760, 10.1021/np070479+ Morita, 1993, Chem. Pharm. Bull., 41, 1307, 10.1248/cpb.41.1307 Swaffar, 2012, Planta Med., 78, 230, 10.1055/s-0031-1280383 Khan, 2002, Antimicrob. Agents Chemother., 46, 1785, 10.1128/AAC.46.6.1785-1792.2002 Gasiorski, 2011, J. Fluoresc., 21, 443, 10.1007/s10895-010-0722-1 Gasiorski, 2012, J. Fluoresc., 22, 81, 10.1007/s10895-011-0932-1 Danel, 2010, Spectrochim. Acta A, 77, 16, 10.1016/j.saa.2010.04.006 Calus, 2010, Mater. Chem. Phys., 121, 477, 10.1016/j.matchemphys.2010.02.010 Ponnala, 2013, Eur. J. Org. Chem., 6, 1107, 10.1002/ejoc.201201190 Silveira, 2009, Eur. J. Org. Chem., 2, 4637, 10.1002/ejoc.200900673 Srivastava, 2014, Indian J. Phys., 88, 547, 10.1007/s12648-014-0449-y A.K. Srivastava, A.K. Pandey, B. Narayana, B.K. Sarojini, P.S. Nayak, N. Misra, J. Theor. Chem. (2014) 10p (Article ID 125841) <http://dx.doi.org/10.1155/2014/125841>. Srivastava, 2014, Indian J. Pure Appl. Phys., 52, 507 Srivastava, 2014, Chem. Phys. Lett., 612, 302, 10.1016/j.cplett.2014.08.045 Bader, 1990 Jeffrey, 1991 Taylor, 1982, J. Am. Chem. Soc., 104, 5063, 10.1021/ja00383a012 Desiraju, 1991, Acc. Chem. Res., 24, 290, 10.1021/ar00010a002 Aakeroy, 1993, Chem. Soc. Rev., 22, 397, 10.1039/CS9932200397 Desiraju, 1993, Acta Cryst., 849, 880, 10.1107/S0108768193001703 Steiner, 1992, J. Am. Chem. Soc., 114, 10146, 10.1021/ja00052a009 Saenger, 1984 Steiner, 1993, J. Am. Chem. Soc., 115, 4540, 10.1021/ja00064a016 Becke, 1993, J. Chem. Phys., 98, 5648, 10.1063/1.464913 Perdew, 1992, Phys. Rev. B, 45, 13244, 10.1103/PhysRevB.45.13244 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, D.J. Fox, Gaussian 09, Revision B.01, Gaussian Inc., Wallingford CT, 2010. T.A. Keith, AIMAll Version 12.09.23, TK Gristmill Software, Overland Park KS, USA, 2012. R. Dennington, T. Keith, J. Millam, GaussView Version 5.0, Semichem Inc., KS, 2005. Rozas, 2000, J. Am. Chem. Soc., 122, 11154, 10.1021/ja0017864 Espinosa, 1998, Chem. Phys. Lett., 285, 170, 10.1016/S0009-2614(98)00036-0 Merrick, 2007, J. Phys. Chem. A, 111, 11683, 10.1021/jp073974n Silverstein, 1998 Sklenar, 1979, Int. J. Quantum Chem., 16, 467, 10.1002/qua.560160306 Murray, 1996 Sponer, 1996, Int. J. Quantum Chem., 57, 959, 10.1002/(SICI)1097-461X(1996)57:5<959::AID-QUA16>3.0.CO;2-S Parr, 1989 http://pharmaexpert.ru/passonline/predict.php. Sadym, 2003, SAR QSAR Environ. Res., 14, 339, 10.1080/10629360310001623935 Srivastava, 2013, Commun. Comput. Chem., 1, 328, 10.4208/cicc.2013.v1.n4.4 Srivastava, 2014, Can. J. Chem., 92, 234, 10.1139/cjc-2013-0335