A comparative spectroscopic, electronic structure and chemical shift investigations of o-Chloronitrobenzene, p-Chloronitrobenzene and m-Chloronitrobenzene

Journal of Molecular Structure

Volumn 1007, Issue , 2012, Pages 122-135

  Arjunan, V ^a   Raj, Arushma ^a   Sakiladevi, S ^b   Carthigayan, K ^c   Mohan, S ^d  

^a Kanchi Mamunivar Centre for Post Graduate Studies   (India)

^b AR Engineering College   (India)

^c Dr BR Ambedkar Polytechnic College   (India)

^d HAWASSA UNIVERSITY   (Ethiopia)

Author keywords

FT Raman; FTIR; m Chlorontirobenzene; NMR; o Chloronitrobenzene; p Chloronitrobenzene

Indexed keywords

FT-RAMAN; FTIR; M-CHLORONTIROBENZENE; O-CHLORONITROBENZENE; P-CHLORONITROBENZENE;

CARRIER CONCENTRATION; CHEMICAL SHIFT; ELECTRON DENSITY MEASUREMENT; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ELECTROSTATICS; MOLECULAR ORBITALS; MOLECULES; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; ORGANIC SOLVENTS; SPECTROSCOPIC ANALYSIS; SURFACE POTENTIAL;

CHEMICAL BONDS;

EID: 84155167911     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2011.10.033     Document Type: Article

References (54)

1. G.A. Olah, R. Malhorta, and S.C. Narang Nitration Methods and Mechanisms 1989 VCH New York
2. F.F. Becker, and B.K. Banik Bioorg. Med. Chem. 8 1998 2877 2880
3. H. Zollinger Color Chemistry: Properties and Applications of Organic Dyes second ed. 1991 John Wiley New York
4. R. Meyer, J. Kholar, and A. Homburg Explosives fifth ed. 2002 John Wiley New York
5. Ullmann's Encyclopedia of Industrial Chemistry, VCH, Weinheim, vol. A17, 1991, p. 411.
6. Nitro Compounds, Aromatic. Ullmann's Encyclopedia of Industrial Chemistry seventh ed. 1997 Wiley & Sons New York pp. 18-19
7. A.D. Becke Phys. Rev. A 38 1988 3098 3100
8. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
9. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785 789
10. T.H. Dunning Jr. J. Chem. Phys. 90 1989 1007 1023
11. 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, 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, J.A. Pople, Gaussian Inc., Wallingford, CT, 2004.
12. M.J. Frisch, A.B. Nielsen, and A.J. Holder Gauss View Users Manual 2000 Gaussian Inc. Pittsburgh, PA
13. E.B. Wilson Jr. J. Chem. Phys. 7 1939 1047 1052
14. E.B. Wilson Jr. J. Chem. Phys. 9 1941 76 84
15. E.B. Wilson Jr., J.C. Decius, and P.C. Cross Molecular Vibrations 1955 McGraw Hill New York
16. H. Fuhrer, V.B. Kartha, K.L. Kidd, P.J. Kruger, H.H. Mantsch, Computer Program for Infrared and Spectrometry, Normal Coordinate Analysis, vol. 5, National Research Council, Ottawa, Canada, 1976.
17. V. Krishnakumar, G. Keresztury, T. Sundius, and R. Ramasamy J. Mol. Struct. 702 2004 9 21
18. J.S. Murray, and K. Sen Molecular Electrostatic Potentials, Concepts and Applications 1996 Elsevier Amsterdam
19. S. Chidangil, M.K. Shukla, and P.C. Mishra J. Mol. Modell. 4 1998 250 258
20. A.E. Frisch, H.P. Hratchian, R.D. Dennington II, et al., GaussView, Version 5.0.8, Gaussian, Inc., 235 Wallingford CT, 2009.
21. I. Fleming Frontier Orbitals and Organic Chemical Reactions 1976 John Wiley and Sons New York pp. 5-27
22. E. Runge, and E.K.U. Gross Phys. Rev. Lett. 52 1984 997 1000
23. F. Furche, and R.J. Ahlrichs J. Chem. Phys. 117 2002 7433 7447
24. R. Bauernschmitt, and R. Ahlrichs Chem. Phys. Lett. 256 1996 454 464
25. C. Jamorski, M.E. Casida, and D.R. Salahub J. Chem. Phys. 104 1996 5134 5147
26. I.F. Shishkov, N.I. Sadova, V.P. Novikov, and L.V. Vilkov Zh. Strukt. Khim. 25 1984 98 102
27. I.F. Shishkov, L.V. Vilkov, A. KovBcsb, and I. Hargittai J. Mol. Struct. 445 1998 259 268
28. I.F. Shishkov, L.V. Khristenko, S. Samdal, S. Gundersen, H.V. Volden, and L.V. Vilkov J. Mol. Struct. 693 2004 133 140
29. N.I. Sadova, L.S. Khaikin, and L.V. Vilkov Chem. Rev. 61 12 1992 2129 2171
30. Z. Ran, D. Baotong, S. Gang, and S. Yuxi Spectrochim. Acta 75A 2010 1115 1124
31. P.V.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kolmann, H.F. Schaefer, and P.R. Schreiner The Encyclopedia of Computational Chemistry 1998 John Wiley and Sons Chichester
32. R. Ditchfield Mol. Phys. 27 1974 789 807
33. M. Barfiled, and P. Fagerness J. Am. Chem. Soc. 119 1977 8699 8711
34. J.M. Manaj, D. Maciewska, and I. Waver Magn. Reson. Chem. 38 2000 482 485
35. A.J.D. Melinda Solid State NMR Spectroscopy; Principles and Applications 2003 Cambridge Press
36. R.M. Silverstein, G.C. Bassler, T.C. Morrill, Spectrometric Identification of Organic Compounds, fifth ed., 1991, p. 245.
37. L.J. Bellamy The Infrared Spectra of Complex Molecules third ed. 1975 Wiley New York
38. G. Varsanyi Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives vol. I 1974 Adam Hilger London
39. I.K. Korobeinicheva, O.M. Fugaeva, and G.G. Furin J. Fluorine Chem. 46 1990 179 209
40. V. Arjunan, S. Subramanian, and S. Mohan Spectrochim. Acta 60A 2004 995 1000
41. J.H.S. Green, and D.J. Harrison Spectrochim. Acta 26A 1970 1925 1937
42. N. Puviarasan, V. Arjunan, and S. Mohan Turk. J. Chem. 26 2002 323 334
43. V. Arjunan, N. Puviarasan, and S. Mohan Spectrochim. Acta 64A 2006 233 239
44. V. Arjunan, P.S. Balamourougane, I. Saravanan, and S. Mohan Spectrochim. Acta 74A 2009 798 807
45. J.A. Pople, H.B. Schlegel, R. Krishnan, J.S. Defrees, J.S. Binkley, M.J. Frisch, and R.A. Whiteside Int. J. Quant. Chem. Quant. Chem. Symp. 15 1981 269
46. V. Arjunan, and S. Mohan J. Mol. Struct. 892 2008 289 299
47. V. Arjunan, and S. Mohan Spectrochim. Acta 72A 2009 436 444
48. H.F. Hameka, and J.O. Jensen J. Mol. Struct. (Theochem) 362 1996 325 330
49. J.O. Jensen, A. Banerjee, C.N. Merrow, D. Zeroka, and J.M. Lochner J. Mol. Struct. (Theochem) 531 2000 323 331
50. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502 16513
51. M.P. Andersson, and P. Uvdal J. Chem. Phys. A 109 2005 2937 2941
52. M. Alcolea Palafox, M. Gill, N.J. Nunez, V.K. Rastogi, and Lalit Mittal Int. J. Quant. Chem. 103 2005 394 421
53. M. Alcolea Palafox Int. J. Quant. Chem. 77 2000 661 684
54. V. Arjunan, P. Ravindran, T. Rani, and S. Mohan J. Mol. Struct. 988 2011 91 101