Molecular structure and spectroscopic characterization of ethyl 4-aminobenzoate with experimental techniques and DFT quantum chemical calculations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 112, Issue , 2013, Pages 169-181

  Muthu, S ^a   Isac Paulraj, E ^b,c  

^a SRI VENKATESWARA COLLEGE OF ENGINEERING   (India)

^b MANONMANIAM SUNDARANAR UNIVERSITY   (India)

^c Pallavan College of Engineering   (India)

Author keywords

DFT; Electrostatic potential; HOMO and LUMO; NBO analysis

Indexed keywords

AROMATIC POLYMERS; CHEMICAL BONDS; ELECTRONIC PROPERTIES; ELECTROSTATICS; GEOMETRY; POTENTIAL ENERGY; QUANTUM CHEMISTRY; QUANTUM THEORY; VIBRATIONS (MECHANICAL);

ELECTROSTATIC POTENTIALS; HOMO AND LUMO; MOLECULAR ELECTROSTATIC POTENTIALS; NATURAL BOND ORBITAL ANALYSIS; NBO ANALYSIS; QUANTUM CHEMICAL CALCULATIONS; SCALED QUANTUM MECHANICAL FORCE FIELDS; SPECTROSCOPIC CHARACTERIZATION;

CHEMICAL ANALYSIS;

EID: 84877624560     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2013.04.024     Document Type: Article

References (62)

1. K. Balci, S. Akyuz, J. Mol. Struct. 834-836 (2007) 525-539.
2. A. Longarte, J.A. Fernandez, I. Unamuno, F. Castano, Chem. Phys. 260 (2000) 83-93.
3. A. Iwan, P. Bilski, H. Janeczek, B. Jarzabek, M. Domanski, P. Rannou, A. Sikora, D. Pociecha, B. Kaczmarczyk, J. Mol. Struct. 963 (2010) 175-182.
4. P.A. Hepworth, J. McCombie, J.P. Simons, J.F. Pfanstiel, J.W. Ribblett, D.W. Pratt, Chem. Phys. Lett. 249 (1996) 341-350.
5. M. Huang, F. Gibson, J. Bacteriol. 102 (1970) 767-773.
6. 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, V. Bakken, 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, J.A. Pople, Gaussian 03, Revision E.01, Gaussian, Inc., Wallingford, CT, 2004.
7. G. Rahut, R. Pulay, J. Phys. Chem. 99 (1995) 3093-3100.
8. R. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs, A. Vargha, J. Am. Chem. Soc. 105 (1983) 7037-7047.
9. G. Fogarasi, P. Pulay, in: J.R. Durig (Ed.), Vibrational Spectra and Structure, vol. 14, Elsevier, Amsterdam, 1985, p. 125 (Chapter 3).
10. G. Fogarasi, X. Zhou, P.W. Taylor, P. Pulay, J. Am. Chem. Soc. 114 (1992) 8191-8202.
11. T. Sundius, Vib. Spectrosc. 29 (2002) 89-95.
12. MOLVIB (V.7.0): Calculation of Harmonic Force Fields and Vibrational Modes of Molecules, QCPE Program No. 807, 2002.
13. F.A. Cotton, Chemical Applications of Group Theory, Wiley InterScience, New York, 1971.
14. A. Frisch, A.B. Nielson, A.J. Holder, GAUSS VIEW Users Manual, Gaussian Inc., Pittsburgh, PA, 2000.
15. N.M. O'Boyle, A.L. Tenderholt, K.M. Langner, J. Comp. Chem. 29 (2008) 839-845.
16. D. Michalska, Raint Program, Wroclaw University of Technology, 2003.
17. D. Michalska, R. Wysokinski, Chem. Phys. Lett. 403 (2005) 211-217.
18. D.E. Lynch, I. McClenaghan, Acta Cryst. E58 (2002) o708-o709.
19. J. Lokaj, V. Vrabel, D. Ilavsky, A. Bartovic, Acta Crystallogr. C52 (1996) 1040-1042.
20. P.B. Nagabalasubramanian, S. Periandy, Spectrochim. Acta A 77 (2010) 1099-1107.
21. Varsanyi, Assignment for vibrational Spectra of Seven Hundred Benzene Derivatives, vols. 1-2, Academic Kiaclo, Budapest, 1973.
22. S. Muthu, G. Ramachandran, J.U. Maheswari, Spectrochim. Acta A 93 (2012) 214-222.
23. S. Muthu, J.U. Maheswari, Spectrochim. Acta A 92 (2012) 154-163.
24. S. Muthu, E.I. Paulraj, J. Mol. Struct. 1038 (2013) 145-162.
25. G. Litivinow, Proceedings of the XII International Conference on Raman Spectroscopy, Wurzburg, Germany, 1992.
26. E.I. Paulraj, S. Muthu, Spectrochim. Acta A 106 (2013) 310-320.
27. K.B. Wiberg, A. Sharke, Spectrochim. Acta A 29 (1973) 583-594.
28. N. Sundaraganesan, B. Anand, C. Meganathan, B. Dominic Joshua, H. Saleem, Spectrochim. Acta A 69 (2008) 198-204.
29. F.R. Dollish, W.G. Fateley, F.F. Bentely, Characteristic Raman Frequencies on Organic Compounds, Wiley, New York, 1997.
30. J.F. Arenas, I. Tocon, J.C. Otera, J.I. Marcos, J. Mol. Struct. 410-411 (1997) 443-446.
31. B.S. Furnell, Vogel Text Book of Practical Organic Chemistry, fifth ed., Long Man Widely, New York, 1989.
32. L.G. Wade, Advanced Organic Chemistry, fourth ed., Wiley, New York, 1992.
33. A. Prabakaran, S. Muthu, Spectrochim. Acta A 99 (2012) 90-96.
34. A. Altun, K. Golcuk, M. Kumru, J. Mol, J. Mol. Struct.: TheoChem. 637 (2003) 155-169.
35. V. Arjunan, S. Mohan, P.S. Balamourougane, S. Mohan, Spectrochim. Acta A 74 (2009) 1215-1223.
36. N.B. Colthup, L.H. Daly, S.E. Wiberley, Introduction to Infrared and Raman Spectroscopy, Academic Press, New York, 1990.
37. S. Muthu, E.I. Paulraj, Solid State Sci. 14 (2012) 476-487.
38. L.J. Bellamy, The Infrared Spectra of Complex Molecules, third ed., Wiley, New York, 1975.
39. M. Karabacak, M. Kurt, J. Mol. Struct. 919 (2009) 215-222.
40. P. Koczon, J.Cz. Dobrowolski, W. Lewandowski, A.P. Mazurek, J. Mol. Struct. 655 (2003) 89-95.
41. R. Swisłocka, E. Regulska, M. Samsonowicz, W. Lewandowski, Polyhedron 28 (2009) 3556-3564.
42. E.I. Paulraj, S. Muthu, Spectrochim. Acta A 108 (2013) 38-49.
43. R.M. Silverstein, G.C. Bassler, T.C. Morrill, Spectrometric Identification of Organic Compounds, John Wiley, Chichester, 1991.
44. S.I. Gorelsky, SWizard Program Revision 4.5, University of Ottawa, Ottawa, Canada, 2010, http://www.sg.Chem.net/.
45. I. Fleming, Frontier Orbitals, Organic Chemical Reactions, John Wiley and Sons, New York, 1976.
46. T. Hughbanks, R. Hoffmann, J. Am. Chem. Soc. 105 (1983) 3528-3537.
47. M. Chen, U.V. Waghmare, C.M. Friend, E. Kaxiras, J. Chem. Phys. 109 (1998) 6854-6860.
48. R.G. Pearson, J. Org. Chem. 54 (1989) 1423-1430.
49. P. Geerlings, F.D. Proft, W. Langenaeker, Chem. Rev. 103 (2003) 1793-1873.
50. J. Padmanabhan, R. Parthasarathi, V. Subramanian, P.K. Chattaraj, J. Phys. Chem. A 111 (2007) 1358-1361.
51. T. Puzyn, J. Leszczynski, M.T.D. Cronin, Recent Advances in QSAR Studies; Springer, New York, NY, USA, 2010, pp. 30-41.
52. A.P. Garrido, A.M. Helguera, A.A. Guillen, M.N.D.S. Cordeiro, A.G. Escudero, Bioorgan. Med. Chem. 17 (2009) 896-904.
53. R. Parthasarathi, J. Padmanabhan, V. Subramanian, U. Sarkar, B. Maiti, P.K. Chattraj, Internet Electron. J. Mol. Des. 2 (2003) 798-813.
54. A.E. Reed, F. Weinhold, J. Chem. Phys. 83 (1985) 1736-1740.
55. C. James, A. Raj, R. Reghunathan, I.H. Joe, V.S. Jayakumar, J. Ram. Spectrosc. 37 (2006) 1381-1392.
56. E. Scrocco, J. Tomasi, Adv. Quantum Chem. 11 (1979) 115-198.
57. N. Okulik, A.H. Jubert, Internet Electron J. Mol. Des. 4 (2005) 17-30.
58. I. Sidir, Y.G. Sidir, M. Kumalar, E. Tasal, J. Mol. Struct. 964 (2010) 134-151.
59. N.B. Singh, O.P. Singh, N.P.S.N. Singh, Y.P. Singh, N.B. Singh, Prog. Crystal Growth Charact. 44 (169) (2002) 169-174.
60. M. Arivanandhana, A. Ramyalakshmia, R. Rathikhab, R. Gopalakrishnanc, C. Sanjeevirajaa, K. Sankaranarayanan, Opt. Commun. 251 (2005) 172-178.
61. D.A. Kleinman, Phys. Rev. 126 (1962) 1977-1979.
62. R. Zhang, B. Dub, G. Sun, Y. Sun, Spectrochim. Acta A 75 (2010) 1115-1124.