IR and Raman spectra, density functional computations of vibrational spectrum, molecular geometry, atomic charges, and some molecular properties of 3-aminobenzonitrile molecule

International Journal of Quantum Chemistry

Volumn 106, Issue 8, 2006, Pages 1885-1901

  Palafox, M A ^a   Rastogi, K ^b   Mittal, Lalit ^b,c   Kiefer, W ^d   Mital, H P ^e  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

^b CH CHARAN SINGH UNIVERSITY   (India)

^c INDERPRASTHA ENGINEERING COLLEGE   (India)

^d UNIVERSITY OF WÜRZBURG   (Germany)

^e MEERUT COLLEGE   (India)

Author keywords

3 Aminobenzonitrile; Density functional methods; Geometry optimization; Vibrational wavenumbers

Indexed keywords

COMPUTATIONAL GEOMETRY; MEASUREMENT ERRORS; MOLECULAR VIBRATIONS; PARAMETER ESTIMATION; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; RAMAN SCATTERING; THERMODYNAMIC PROPERTIES;

3-AMINOBENZONITRILE; DENSITY FUNCTIONAL METHODS; GEOMETRY OPTIMIZATIONS; VIBRATIONAL SPECTRA; VIBRATIONAL WAVENUMBERS;

NITROGEN COMPOUNDS;

EID: 33646231514     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.20916     Document Type: Article

References (59)

1. Palafox, M. A.; Rastogi, V. K.; Mittal, L. Int J Quantum Chem 2003, 94, 189.
2. (a) Nielsen, O. F.; D. Christensen, H.; Fajolles, C. J Mol Liq 1990, 45, 77;
3. (b) Prasad, J. P.; Rai, S. B.; Thakur, S. N. Chem Phys Lett 1989, 164, 629;
4. (c) Higgins, J.; Zhou, X. F.; Liu, R. F. Spectrochim Acta A 1997, 53, 721.
5. (a) Sinha, S. F.; Chatterjee, C. L. Ind J Pure Appl Phys 1976, 14, 419;
6. (b) Goel, R. K.; Agarwal, M. L. Spectrochim Acta A 38, 1982, 583;
7. (c) Pathak, A. N.; Sinha, B. K. Ind J Pure Appl. Phys 1980, 18, 619;
8. (d) Arenas, J. F.; Marcos, J. I.; Ramirez, F. J. Can J Spectrosc 1989, 34, 1.
9. (a) Joshi, A.; Suryanarayana, R. K., Shashidhar, M. A. Curr Sci 1988, 57, 477;
10. (b) Goel, R. K.; Sharma, S. D.; Sharma, S. N. Ind J Pure Appl Phys 1979, 17, 55;
11. (c) Mohan, S.; Murugan, R.; Srinivasan, S. Proc Natl Acad Sci Ind A Phys Sci 1992, 62, 121.
12. (a) Rastogi, V. K.; Arora, C. B.; Singhal, S. K.; Singh, D. N.; Yadav, R. A. Spectrochim Acta A 1997, 53, 2505;
13. (b) Rao, R.; Suryanarayana, R. K.; Shashidhar, M. A. Ind J Phys B 1989, 63, 391;
14. Rao, R.; Suryanarayana, R. K.; Shashidhar, M. A. Ind J Phys B 1990, 64, 1, 66.
15. (a) Aralakkanavar, M. K.; Joshi, A. M.; Rao, R.; Suryanarayana, K. R.; Shashidhar, M. A. Ind J Phys B 1990, 64, 152;
16. (b) Rastogi, V. K.; Jain, V.; Palafox, M. A., Singh, D. N.; Yadav, R. A. Spectrochim. Acta A 2001, 57, 209.
17. Palafox, M. A.; Rastogi, V. K.; Singh, C.; Tanwar, R. P. Spectrochim Acta A 2001, 57, 2373.
18. Rastogi, V. K.; Palafox, M. A., Singh, S.; Singhal, S. K. Asian J Phys 1998, 7, 229.
19. Rastogi, V. K.; Palafox, M. A.; Tanwar, R. P.; Mittal, L. Spectrochim Acta A 2002, 58, 1987.
20. (a) Zachariasse, K. A.; Grobys, M.; Haar, T., Van der, Hebecker, A.; Ilichev, Y. V.; Morawski, O.; Ruckert, L; Kuhnle, W. J Photochem Photobiol A Chem 1997, 105, 373;
21. (b) Ilichev, Y. V.; Kuhnle, W.; Zachariasse, K. A. J Phys Chem 1988, 102, 5670.
22. Okamoto, H.; Inishi, H.; Nakamura, Y.; Kohtani, S.; Nakagaki, R. Chem Phys 2000, 260, 193.
23. (a) Howell, R.; Joslin, E. M.; Taylor, A. G.; Phillips, D. J Chem Soc Faraday Trans 1992, 88, 12, 1605;
24. (b) Kumar, A. P.; Rao, G. R. Spectrochim Acta A 1997, 53, 2009;
25. (c) Kolek, P.; Pirowska, K.; Najbar, J. Phys Chem Chem Phys 2001, 3, 4874;
26. (d) Huded, E. V.; Aya chit, N. H.; Shashidhar, M. A.; Rao, K. S. Ind J Pure Appl Phys 1985, 23, 470;
27. (e) Huded, E. V.; Ayachit, N. H.; Shashidhar, M. A.; Rao, K. S. Ind J Phys B 1986, 60, 248;
28. (f) Exner, O.; Bohm, S. Phys Chem Chem Phys 2004, 6, 3864;
29. (g) Facino, R. M.; Carini, M.; Aldani, G.; Ceserzni, R.; Czscizrri, I.; Covallett, E.; Verderio, L. Arzneim Forsch Drug Res 1993, 43, 455.
30. Seminario, J. M.; Politzer, P., Eds. Modern Density Functional Theory: A Tool for Chemistry; Vol 2; Elsevier: Amsterdam, 1995.
31. (a) Palafox, M. A. Recent Res Dev. Phys Chem 1998, 2, 213;
32. (b) Palafox, M. A.; Rastogi, V. K. Spectrochim Acta A 2002, 58, 411.
33. Hehre, W. J.; Radom, L.; Schleyer, P. V. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley & Sons: New York, 1986.
34. Becke, A. D. J Chem Phys 1992, 97, 9173;
35. Becke, A. D. J Chem Phys 1993, 98, 5648.
36. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
37. Perdew, J. P.; Wang, Y. Phys Rev B 1992, 45, 13244.
38. Adamo, C.; Barone, V. Chem J Phys 1998, 108, 664.
39. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y., Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Revision A.9; Gaussian: Pittsburgh, PA, 1998.
40. Ahuja, I. S.; Tripathi, S. Crystallogr Res Tech 1990, 25, K269.
41. Casado, J.; Nygaard, L.; Sørensen, G. O. J Mol Struct 1971, 8, 211.
42. Palafox, M. A.; Rastogi, V. K.; Vats, J. K. J Raman Spectrosc 2004.
43. Finley, J. W.; Stephens, P. J. J Mol Struct (Theochem) 1995, 357, 225.
44. (a) Palafox, M. A. Asian J Phys 1993, 2, 72;
45. (b) Palafox, M. A. Ind J Pure Appl Phys 1992, 30, 59;
46. (c) Palafox, M. A. J Raman Spectrosc 1989, 20, 765;
47. (d) J Mol Struct 1993, 281, 91.
48. Varsányi, G. Assignment for Vibrational Spectra of Seven Hundred Benzene Derivatives; Adam Hilger: London, 1974; Vol 1, p 280.
49. Palafox, M. A. Int J Quantum Chem 2000, 77, 661.
50. Scott, A. P.; Radom, L. J Phys Chem 1996, 100, 16502.
51. (a) Pulay, P.; Fogarasi, G.; Pongor, G.; Boggs, J. E.; Vargha, A. J Am Chem Soc 1983, 105, 7037;
52. (b) Coolidge, M. B.; Marlin, J. E.; Stewart, J. P. J Comput Chem 1991, 12, 948.
53. Palafox, M. A.; Rastogi, V. K. In Perspective in Modern Optics and Optical Instrument; Sharma, A.; Joseph, J.; Rastogi, V. K., Eds.; Anita Publications: Delhi, India, 2002; p 91.
54. (a) Binev, I. G.; Tsenov, J. A.; Velcheva, E. A.; Radomirska, V. B.; Juchnovski, I. N. J Mol Struct 1996, 14, 133;
55. (b) Binev, I. G.; Tsenov, J. A.; Velcheva, E. A.; Juchnoski, I. N. J Mol Struct 1995, 344, 205.
56. Palafox, M. A.; Núñez, J. L.; Gil, M.; Rastogi, V. K. Perspectives in Engineering Optics; Singh, K.; Rastogi, V. K., Eds.; Anita Publications: Delhi, India, 2002.
57. Larsen, N. W.; Hansen, E. L.; Nicolaisen, F. M. Chem Phys Lett 1976, 43, 584.
58. Vuks, M. F. Khim Zh Fiz 1978, 52, 134.
59. Hatta, A.; Suzuki, M. Kozima Bull Chem Soc Jpn 1973, 46, 2321.