Molecular structure and vibrational spectra of 3-chloro-4-methyl aniline by density functional theory and ab initio Hartree-Fock calculations

Journal of Molecular Structure: THEOCHEM

Volumn 711, Issue 1-3, 2004, Pages 25-32

  Kurt, M ^a   Yurdakul, M ^b   Yurdakul, S ^a  

^a GAZI UNIVERSITY   (Turkey)

^b MIDDLE EAST TECHNICAL UNIVERSITY   (Turkey)

Author keywords

3 Chloro 4 methyl aniline; DFT; Hartree Fock; Vibrational spectra

Indexed keywords

3 CHLORO PARA TOLUIDINE; ANILINE DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; GEOMETRY; MOLECULAR BIOLOGY; MOLECULE; SPECTROSCOPY; VIBRATION; CALCULATION;

EID: 9944243213     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.07.034     Document Type: Article

References (42)

1. J. Whysner, L. Vera, and G.M. Williams Pharmacol. Ther. 71 1996 107
2. G. Wolf, J.S. Almeida, C. Pinheiro, V. Correia, C. Rodrigues, M.A.M. Reis, and J.G. Crespo Biotech. Bioeng. 72 3 2001 297
3. P. Hohenberg, and W. Kohn Phys. Rev. B 136 1964 864
4. W.B. Tzeng, and K. Narayanan J. Mol. Struct. (Theochem) 434 1998 247
5. S.N. Sharma, and C.P.C. Dwivedi Indian J. Phys. 50 1976 25
6. Ş. Yurdakul, and A.I. Şen Vib. Spectrosc. 20 1999 27
7. N.C. Handy, P.E. Maslen, R.D. Amos, J.S. Andrews, C.W. Murray, and G. Laming Chem. Phys. Lett. 197 1992 506
8. N.C. Handy, C.W. Murray, and R.D. Amos J. Phys. Chem. 97 1993 4392
9. P.J. Stephens, F.J. Devlin, C.F. Chavalowski, and M.J. Frisch J. Phys. Chem. 98 1994 11623
10. F.J. Devlin, J.W. Finley, P.J. Stephens, and M.J. Frish J. Phys. Chem. 99 1995 16883
11. S.Y. Lee, and B.H. Boo Bull. Korean Chem. Soc. 17 1996 754
12. S.Y. Lee, and B.H. Boo Bull. Korean Chem. Soc. 17 1996 760
13. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1995 3093
14. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, 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, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, gaussian 98, Revision A.9, Gaussian, Inc., Pittsburgh PA, 1998.
15. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200
16. A. Frisch, A.B. Nielsen, and A.J. Holder Gaussview Users Manual 2000 Gaussian Inc. Pittsburg
17. B. Ballesteros, E. Marinez, L. Sontos, and J. Sanchez-Marin J. Mol. Struct. 605 2002 225
18. A. Altun, K. Gölcük, and M. Kumru J. Mol. Struct. (Theochem) 637 2003 155
19. W.B. Tzeng, and K. Narayanan J. Mol. Struct. 446 1998 93
20. G. Pongor, P. Pulay, G. Fogarasi, and J.E. Boggs J. Am. Chem. Soc. 106 1984 2765
21. M.A. Palafox, J.L. Nunez, and M. Gil J. Mol. Struct. (Theochem) 593 2002 101
22. G.D. Lister, J.K. Tyler, J.H. Hog, and N.W. Larsen J. Mol. Struct. 23 1974 253
23. M. Kurt, and Ş. Yurdakul J. Mol. Struct. 654 2003 1
24. J.V. Prasad, S.B. Rai, and S.N. Thakur Chem. Phys. Lett. 164 6 1989 629
25. K.M. Gough, and B.R. Henry J. Phys. Chem. 87 1983 3804
26. M.K. Ahmed, and B.R. Henry J. Phys. Chem. 90 1986 1737
27. Y. Mizugai, M. Katayama, and N. Nakayama J. Am. Chem. Soc. 103 1981 5061
28. M.S. Dewar, and P.J. Grisdale J. Am. Chem. Soc. 84 1962 3539
29. G.D. Lister, J.K. Tyler, J.H. Hog, and N.W. Larsen J. Mol. Struct. 23 1974 253
30. G. Shultz, G. Portalone, F. Ramondo, A. Domenicano, and I. Hargittai Struct. Chem. 7 1 1996 59
31. M. Fukuyo, K. Hirotsu, and T. Higuchi Acta Cryst. 38 B 2 1982 640
32. W.B. Zeng, K. Narayanan, K.C. Shieh, and C.C. Tung J. Mol. Struct. (Theochem) 428 1998 231
33. M.E. Vaschetto, B.A. Retamal, and A.P. Monkman J. Mol. Struct. (Theochem) 1998 468
34. L. Santos, E. Martinez, B. Ballesteros, and J. Sanchez Spectrochim. Acta Part A 56 2000 1905
35. M. Bakiler, I.V. Maslov, and S. Akyüz J. Mol. Struct. 482-483 1998 379
36. M. Bakiler, I.V. Maslov, and S. Akyüz J. Mol. Struct. 475 1999 83
37. A.K. Hermetet, L.J. Ackerman, K.K. Eilts, T.K. Johnson, J.K. Swearingen, J.M. Giesen, K.I. Goldberg, W. Kaminsky, and D.X. West J. Mol. Struct. 605 2002 241
38. J. Hanuza, M. Maczka, A. Waslowska, W. Oganowski, M. Andruszkiewicz, H.B. Ogonowska, B. Lutz, and V. der-Maas J. Mol. Struct. 404 1997 33
39. A. Altun, K. Gölcük, and M. Kumru J. Mol. Struct. 625 2003 17
40. W.B. Tzeng, K. Narayanan, J.L. Lin, and C.C. Tung Spectrochim. Acta 55A 1999 153
41. The vibrational motions of whole modes and other theoretical calculations result from p-methylaniline can be obtained from the authors on request.
42. J.E. del Bene J. Am. Chem. Soc. 101 1979 6184