2-Amino-3,5-dichlorobenzonitrile: DFT calculations in the monomer and dimer forms, FT-IR and FT-Raman spectra, molecular geometry, atomic charges and thermodynamical parameters

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 110, Issue , 2013, Pages 458-470

  Rastogi, V K ^a   Alcolea Palafox, M ^b   Tomar, Rashmi ^a   Singh, Upama ^c  

^a Physics Department   (India)

^b UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

^c Indian Spectroscopy Society   (India)

Author keywords

Amino dichlorobenzonitrile; Benzonitrile; IR; Raman; Scaling wavenumbers

Indexed keywords

AMINO-DICHLOROBENZONITRILE; BENZONITRILES; FTIR AND FT-RAMAN SPECTRA; NORMAL MODES OF VIBRATION; QUANTUM-CHEMICAL METHODS; RAMAN; THERMODYNAMICAL PARAMETERS; WAVE NUMBERS;

AROMATIC COMPOUNDS; DENSITY FUNCTIONAL THEORY; FOURIER TRANSFORM INFRARED SPECTROSCOPY; IRIDIUM; MOLECULAR STRUCTURE; MOLECULES; QUANTUM CHEMISTRY; RAMAN SCATTERING;

DIMERS;

3,5 DICHLOROBENZONITRILE; 3,5-DICHLOROBENZONITRILE; NITRILE;

AMINATION; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; INFRARED SPECTROSCOPY; RAMAN SPECTROMETRY; THERMODYNAMICS;

AMINATION; MODELS, MOLECULAR; NITRILES; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS;

EID: 84877579653     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2013.03.026     Document Type: Article

References (53)

1. S. Komamine, M. Fujitsuka, O. Ito, and A. Itaya J. Photochem. Photobiol. A Chem. 135 2000 2-3, III.
2. H. Irngartinger, P.W. Fettel, T. Escher, P. Tinnefeld, S. Nord, and M. Sauer Eur. J. Org. Chem. 3 2000 455
3. T. Da Ros, M. Prato, D.M. Guldi, M. Ruzzi, and L. Pasimeni Chem. Eur. J. 7 2001 816
4. T. Konishi, M. Fujitsuka, O. Ito, Y. Toba, and Y. Vsui Bull. Chem. Soc. Jpn. 74 2001 39
5. H. Imahori, M.E. El Khouly, M. Fujitsuka, O. Ito, Y. Sakata, and S. Fukuzumi J. Phys. Chem. A 105 2001 325
6. M. Alcolea Palafox, V.K. Rastogi, and L. Mittal Int. J. Quantum Chem. 94 2003 189
7. Z.-L. Ru, G.-X. Wang, Acta Cryst. Sect. E-Struct. reports online, 65, part 12, 2009, M1688.
8. S.M. Sondhi, S. Jain, M. Dinodia, R. Shukla, and R. Raghubir Biorg. Med. Chem. 15 10 2007 3334
9. S. Sciabola, E. Carosati, M. Baroni, and R. Mannhold J. Med. Chem. 48 11 2005 3756
10. J.A. Butera, M.M. Antane, S.A. Antane, T.M. Argentieri, C. Freeden, R.F. Graceffa, B.H. Hirth, D. Jenkins, J.R. Lennox, E. Matelan, N.W. Norton, D. Quagliato, J.H. Sheldon, W. Spinelli, D. Warga, A. Wojdan, and M. Woods J. Med. Chem. 43 2000 1187
11. K. Kagara, S. Goto, and M.J. Ichihara Sgnt. Org. Chem. Jpn. 57 1999 415
12. S.L. Cheav, S. Kirkiacharian, F. Pieri, and D. Poisson Ann. Pharm. Fr. 56 1998 205
13. A.P. Kumar, and G.R. Rao Spectrochim. Acta 53A 1997 2023
14. A.P. Kumar, and G.R. Rao Spectrochim. Acta 53A 1997 2033
15. A.P. Kumar, and G.R. Rao Spectrochim. Acta 53A 1997 2041
16. A.P. Kumar, and G.R. Rao Spectrochim. Acta 53A 1997 2049
17. G. Bottura, S. Arora, J.K. Gupta, and V.K. Rastogi Asian J. Phys. 1 1992 58
18. R. Chandra, A. Singh, and T.P. Singh Asian J. Phys. 2 1993 50
19. V.K. Rastogi, C.B. Arora, S.K. Singhal, D.N. Singh, and R.A. Yadav Spectrochim. Acta 53A 1997 2505
20. R. Rao, R.K. Suryanarayana, and M.A. Shashidhar Ind. J. Phys. 63B 1989 391
21. R. Rao, R.K. Suryanarayana, and M.A. Shashidhar Ind. J. Phys. 64B 1990 66
22. M.K. Aralakkanavar, A.M. Joshi, R. Rao, K.R. Suryanarayana, and M.A. Shashidhar Ind. J. Phys. B 64 1990 152
23. V.K. Rastogi, V. Jain, M. Alcolea Palafox, D.N. Singh, and R.A. Yadav Spectrochim. Acta 57A 2001 209
24. M. Alcolea Palafox, V.K. Rastogi, C. Singh, and R.P. Tanwar Spectrochim. Acta 57A 2001 2373
25. V.K. Rastogi, M. Alcolea Palafox, S. Singh, and S. Singhal Asian J. Phys. 7 1998 229
26. M. Alcolea Palafox, V.K. Rastogi, and J.K. Vats J. Raman Spectrosc. 37 2006 85
27. M. Alcolea Palafox, V.K. Rastogi, L. Mittal, W. Kiefer, and H.P. Mital Int. J. Quantum Chem. 106 2006 1885
28. V.K. Rastogi, M. Alcolea Palafox, R.P. Tanwar, and L. Mittal Spectrochim. Acta 58A 2002 1987
29. J. Higgins, X.F. Zhou, and R.F. Liu Spectrochim. Acta 53A 1997 721
30. V.K. Rastogi, M. Alcolea Palafox, S. Singhal, S.P. Ojha, and W. Kiefer Int. J. Quantum Chem. 107 2007 1099
31. V.K. Rastogi, S. Singhal, M. Alcolea Palafox, and G.R. Rao Ind. J. Phys. 84 2 2010 151
32. V.K. Rastogi, S. Singhal, A.P. Kumar, G.R. Rao, M. Alcolea Palafox, Int. Conf. Perspectives Vibr. Spectros. (ICOPVS-2006), p. 6.
33. V.K. Rastogi, S. Singhal, G.R. Rao, and M. Alcolea Palafox Nat. Acad. Sci. Lett. 29 11/12 2006 445
34. JM. Seminario, and P. Politzer Modern density functional theory: a tool for chemistry vol. 2 1995 Elsevier Amsterdam
35. M. Alcolea Palafox Recent Res. Devel. Phys. Chem 2 1998 213
36. M. Alcolea Palafox Int. J. Quantum Chem. 77 2000 661
37. M. Alcolea Palafox, and V.K. Rastogi Spectrochim. Acta 58A 2002 411
38. M. Alcolea Palafox, J.L. Núñez, M. Gil, and V.K. Rastogi Perspectives in Engineering Optics K. Singh, V.K. Rastogi, 2002 Anita Publications 356
39. A.D. Becke J. Chem. Phys. 98 1993 5648
40. C. Lee, W. Yang, and R.G. Parr Phys. Rev. 37B 1988 785
41. J.P. Perdew, and Y. Wang Phys. Rev. 45B 1992 13244
42. 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, 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, J.A. Pople, Gaussian 03, Revision B.04, Inc., Pittsburgh PA, 2003.
43. J.E. Carpenter, and F. Weinhold J. Mol. Struct. (Theochem) 169 1988 41
44. A.E. Reed, L.A. Curtiss, and F. Weinhold Chem. Rev. 88 1988 899
45. M. Alcolea Palafox, J.L. Nuñez, and M. Gil J. Mol. Struct. (Theochem) 593 2002 101
46. M. Fukuyo, K. Hirotsu, and T. Higuchi Acta Crystallogr. 388 2 1982 640
47. O. Bludský, J. Šponer, J. Leszczynski, V. Špirko, and P. Hobza Chem. Phys. 105 24 1996 11042
48. Y. Wang, S. Saebø, and C.U. Pittman J. Mol. Struct. (Theochem) 281 1993 91
49. J. Casado, L. Nygaard, and G.O. Sorensen J. Mol. Struct. 8 1971 211
50. M. Alcolea Palafox Asian J. Phys. 2 1993 72
51. M. Alcolea Palafox Ind. J. Pure Appl. Phys. 30 1992 59
52. J.W. Finley, and P.J. Stephens J. Mol. Struct. (Theochem) 357 1995 225
53. G. Varsányi, Assignments for vibrational spectra of seven hundred benzene derivatives, Adam Hilger; London, vol. I. 1974, p. 280.