Force field calculations for 2-amino-5-chloro- and 2-amino-5-bromo-benzotrifluorides

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 64, Issue 2, 2006, Pages 454-463

  Yadav, R A ^a   Yadav, R K ^b   Singh, N P ^b  

^a BANARAS HINDU UNIVERSITY   (India)

^b UDAI PRATAP AUTONOMOUS COLLEGE   (India)

Author keywords

Force field calculations; Fundamental frequencies; IR spectra; Raman spectra

Indexed keywords

COMPUTER SIMULATION; INFRARED SPECTROSCOPY; MOLECULAR STRUCTURE; POLARIZATION; POTENTIAL ENERGY; RAMAN SCATTERING;

BENZOTRIFLUORIDES; FORCE FIELD CALCULATIONS; FUNDAMENTAL FREQUENCIES; RAMAN INTENSITIES;

AROMATIC COMPOUNDS;

BENZOTRIFLUORIDE; FLUOROBENZENE; HALOGENATED HYDROCARBON;

ARTICLE; CHEMICAL MODEL; CHEMISTRY;

FLUOROBENZENES; HYDROCARBONS, HALOGENATED; MODELS, CHEMICAL;

EID: 33646184797     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2005.07.046     Document Type: Article

References (57)

1. H.W. Thompson, R.B. Temple, J. Chem. Soc. (1948) 1432.
2. Sponer H., and Lowe D.S. J. Opt. Soc. Am. 39 (1949)
3. Cave W.T., and Thompson H.W. Discuss. Faraday Soc. 9 (1950) 35
4. Sponer H., and Sastri M.L.N. J. Chem. Phys. 20 (1952) 1428
5. Smith D.C., Ferguson E.E., Hudson R.L., and Nielsen J.R. J. Chem. Phys. 21 (1953) 1457
6. Ferguson E.E., Mikkelsen L., Nielsen J.R., and Smith D.C. J. Chem. Phys. 21 (1953) 1731
7. R.R. Randle, D.H. Whiffen, J. Chem. Soc. (1955) 1311.
8. Narasimhan N.A., Nielsen J.R., and Theimer R.J. J. Chem. Phys. 27 (1957) 740
9. D.W. Scott, D.R. Douslin, J.F. Messerly, S.S. Todd, I.A. Hosenlopp, T.C. Kincheloe, J.P. McCollough, J. Am. Chem. Soc. 81 (1959) 1015.
10. Rao I.A., and Rao V.R. J. Mol. Spectrosc. 6 (1961) 447
11. Bailey R.T., and Hasson S.G. Spectrochim. Acta 24A (1968) 1891
12. Condit D.A., Craven S.M., and Katon J.E. Appl. Spectrosc. 28 (1974) 420
13. D' Cunha R., and Kartha V.B. Can. J. Spectrosc. 20 (1975) 18
14. Lal B.B., and Singh I.S. Indian J. Phy. 50 (1976) 478
15. Padhye M.R., Agnihotri S.A., and Raghvendra V. Indian J. Chem. 14A (1976) 792
16. Green J.H.S., and Harrison D.J. Specrochim. Acta 33A (1977) 583
17. Bürger H., Niepel H., and Powelke G. Spectrochim. Acta 36A (1980) 7
18. Eujen R., Bürger H., and Oberhammer H. J. Mol. Struct. 71 (1981) 109
19. Yadav R.A., Shyampati, Singh N.P., and Singh I.S. Indian J. Pure Appl. Phys. 20 (1982) 674
20. Yadav R.A., and Singh I.S. Indian J. Pure Appl. Phys. 20 (1982) 677
21. Yadav R.A., and Singh I.S. Indian J. Phys. 58B (1984) 556
22. Yadav R.A., and Singh I.S. Proc. Indian Acad. Sci. (Chem. Sci) 95 (1985) 471
23. Yadav R.A., and Singh I.S. Spectrochim. Acta 41A (1985) 191
24. Bellamy L.J., and Williams R.L. Spectrochim. Acta 9 (1957) 341
25. D. Hadzi, M. Skrbljak, J. Chem. Soc. (1957) 843.
26. Whetsel K.B., Roberson W.E., and Krell M.W. Anal. Chem. 30 (1958) 1598
27. Whetsel K.B., Roberson W.E., and Krell M.W. Anal. Chem. 32 (1958) 1281
28. A.R. Katritzky, R.A. Jones, J. Chem. Soc., (1959) 3674.
29. Stewart J.E. J. Chem. Phys. 30 (1959) 1259
30. Evans J.C. Spectrochim. Acta 16 (1960) 428
31. Allerhand R., Schlyer P., and Von R. J. Am. Chem. Soc. 85 (1963) 371
32. Brand J.D.C., Williams D.R., and Cook T.J. J. Mol. Spectrosc. 20 (1966) 359
33. Shashidhar M.A., Rao K.S., Jaya E.S., and Jayadevappa. Spectrochim. Acta 26A (1970) 2373
34. Szostak M.M. J. Raman. Spectrosc. 8 (1979) 43
35. Tripathi G.N.R., and Katon J.E. J. Chem. Phys. 70 (1979) 1383
36. Kumpawat M.P., Ojha A., and Patel N.D. Can. J. Spectrosc. 25 (1980) 1
37. Singh R.B., Singh N.P., and Rai D.K. Indian J. Pure Appl. Phys. 19 (1981) 740
38. Shankar R., Yadav R.A., Singh I.S., and Singh O.N. Indian J. Pure Appl. Phys. 23 (1985) 339
39. Shyam Sunder N. Spectrochim. Acta 41A (1985) 905
40. Jaiswal R.M.P. Indian J. Phys. 60B (1986) 118
41. Shyam Sunder N., and Santhamma C. Spectrochim. Acta 44A (1988) 69
42. Sarma V.R. Indian J. Pure Appl. Phys. 4 (1966) 226
43. Yadav R.A., Shanker R., and Raman J. Spectrosc. 18 (1987) 555
44. Murlidhar Rao P., and Ramana Rao G. J. Raman. Spectrosc. 20 (1989) 529
45. R.A. Yadav, Ph.D. Thesis, Banaras Hindu University Varanasi India, 1983.
46. R. Shanker, Ph.D. Thesis, Banaras Hindu University Varanasi India, 1991.
47. N.P. Singh, Ph.D. Thesis, Purvanchal University Jaunpur India, 1994.
48. Singh N.P., and Yadav R.A. Indian J. Phys. 75B (2001) 347
49. Yadav R.K., Singh N.P., and Yadav R.A. Indian. J. Phys. 77B (2003) 421
50. Whiffen D.H. Phil. Trans. R. Soc. 248A (1955) 131
51. Hollenstein H., and Günthard Hs.H. Spectrochim. Acta 27A (1977) 2027
52. Yamaguchi A., Miyazawa T., Shimanouchi T., and Miszushima S. Spectrochim. Acta 10 (1957) 170
53. J.H. Schachtschneider, Vibrational Analysis of Polyatomic Molecules. Parts V and VI. Technical Report Nos. 231 and 57, Shell Development Co. Emeryville, CA, 1964 and 1965.
54. R.A. Kydd, Ph.D. Thesis, University of British Coulombia, Canada, 1969.
55. Bürger H., Powelke G., and Oberhammer H. J. Mol. Struct. 84 (1982) 49
56. Rastogi V.K., Jain V., Palafox M.A., Singh D.N., and Yadav R.A. Spectrochim. Acta 57A (2001) 209
57. Varsanyi G. Vibrational Spectra of Seven Hundred Benzene Derivatives (1974), Academic Press, New York