FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 82, Issue 1, 2011, Pages 260-269

  Subashchandrabose, S ^a   Saleem, H ^a   Erdogdu, Y ^b   Rajarajan, G ^a   Thanikachalam, V ^a  

^a ANNAMALAI UNIVERSITY   (India)

^b AHI EVRAN UNIVERSITY   (Turkey)

Author keywords

Band gap; FT IR; FT Raman; NBO; PDPO; TED

Indexed keywords

FT-IR; FT-RAMAN; NBO; PDPO; TED;

CHARGE TRANSFER; DIHEDRAL ANGLE; ELECTRIC POWER DISTRIBUTION; ION BEAMS; RAMAN SCATTERING; X RAY DIFFRACTION;

ENERGY GAP;

3 PENTYL 2,6 DIPHENYLPIPERIDIN 4 ONE; 3-PENTYL-2,6-DIPHENYLPIPERIDIN-4-ONE; ALKALOID; CARBON; HYDROGEN; NITROGEN; OXIME; OXYGEN; PIPERIDINE DERIVATIVE; PIPERIDONE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; INFRARED SPECTROSCOPY; METHODOLOGY; NORMAL DISTRIBUTION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RADIATION SCATTERING; RAMAN SPECTROMETRY; X RAY DIFFRACTION;

ALKALOIDS; CARBON; COMPUTER SIMULATION; HYDROGEN; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR STRUCTURE; NITROGEN; NORMAL DISTRIBUTION; OXIMES; OXYGEN; PIPERIDINES; PIPERIDONES; SCATTERING, RADIATION; SOFTWARE; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; X-RAY DIFFRACTION;

EID: 80052803237     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.07.046     Document Type: Article

References (37)

1. R. Venketeshperumal, M. Adiraj, and P. Shanmugapandian Indian Drugs 38 2001 167 169
2. A. Numata, T. Ibuka, and A. Brossi In the Alkaloids vol. 31 1987 Academic Press New York p. 193
3. M.W. Edwards, J.W. Daly, and C.W. Myers J. Nat. Prod. 51 1988 1188 1197
4. C.R. Ganellin, and R.G.W. Spickett J. Med. Chem. 8 1965 619 625
5. M. Srinivasan, S. Perumal, and S. Selvaraj Chem. Pharm. Bull. 54 2006 795
6. N. Rameshkumar, A. Veena, R. Ilavarasan, M. Adiraj, P. Shanmugapandiyan, and S.K. Sridhar Biol. Pharm. Bull. 26 2003 188
7. J. Chakkaravarthy, G. Muthukumaran, and K. Pandiarajan J. Mol. Struct. 889 2008 297 307
8. P. Gayathri, J. Jayabarathi, G. Rajarajan, A. Thiruvalluvar, and R.J. Butcher Acta Cryst. 65E 2009 o3083
9. M.J. 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.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. 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. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople Gaussian 03, Revision C.02 2004 Gaussian Inc. Wallingford, CT
10. H.B. Schlegel J. Comput. Chem. 3 1982 214 218
11. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1995 3093
12. D. Michalska Raint Program 2003 Wroclaw University of Technology
13. D. Michalska, and R. Wysokinski Chem. Phys. Lett. 403 2005 211 217
14. M.T. Gulluoglu, Y. Erdogdu, and S. Yurdakul J. Mol. Struct. 834 2007 540 547
15. Y. Erdogdu, M.T. Gulluoglu, and S. Yurdakul J. Mol. Struct. 889 2008 361 370
16. Y. Erdogdu, and M.T. Gulluoglu Spectrochim. Acta 74A 2009 162 167
17. W.B. Tzeng, K. Narayanan, J.L. Lin, and C.C. Tung Spectrochim. Acta 55A 1998 153 162
18. N.P.G. Roeges A Guide to the Complete Interpretation of Infrared Spectra of Organic Structures 1994 Wiley New York
19. I.H. Joe, G. Aruldhas, S.A. Kumar, and P. Ramasamy Cryst. Res. Technol. 29 1994 685
20. D. Lin-Vein, N.B. Colthup, W.G. Fateley, and J.G. Grasselli The Hand Book of Infrared and Raman Characteristic Frequencies of Organic Molecules 1991 Academic Press San Diego
21. M. Silverstein, G. Clyton Basseler, and C. Morill Spectrometric Identification of Organic Compounds 1981 Wiley New York
22. N. Sundaraganesan, S. Ilakiyamani, and B.D. Joushua Spectrochim. Acta 67A 2007 287 297
23. K. Drubicki, E. Mikuli, and M.D. Ossowska-Chruściel Vib. Spectrosc. 52 2010 54 62
24. D. Dolega, A. Migal-Mikuli, and J. Chruściel J. Mol. Struct. 933 2009 30 37
25. J.G. Mesu, T. Visser, F. Soulimani, and B.M. Weckhuysen Vib. Spectrosc. 39 2005 114 125
26. M. Barthes, G. De Nunzio, and M. Ribet Synth. Met. 76 1996 337 340
27. C.Y. Panicker, H.T. Varghese, D. Philip, H.I.S. Nogueira, and K. Kastkova Spectrochim. Acta 67 2007 1313 1320
28. Y. Erdogdu, O. Unsalan, M. Amalanathan, and I.H. Joe J. Mol. Struct. 980 2010 24 30
29. M.A. Palafox Int. J. Quant. Chem. 77 2000 661 684
30. A.E. Reed, and F. Weinhold J. Chem. Phys. 83 1985 1736
31. A.E. Reed, R.B. Weinstock, and F. Weinhold J. Chem. Phys. 83 1985 735
32. A.E. Reed, and F. Weinhold J. Chem. Phys. 78 1983 4066
33. J.P. Foster, and F. Wienhold J. Am. Chem. Soc. 102 1980 7211 7218
34. J. Chocholousova, V. Vladimir Spirko, and P. Hobza Phys. Chem. Chem. Phys. 6 2004 37 41
35. B. Smith Infrared Spectral Interpretation: A Systemic Approach 1999 CRC Washington, DC
36. I. Fleming Frontier Orbitals and Organic Chemical Reactions 1976 Wiley London
37. I. Sidir, Y.G. Sidir, M. Kumalar, and E. Tasal J. Mol. Struct. 964 2010 134