Vibrational spectra and quantum chemical calculations of 3,4-diaminobenzoic acid

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 70, Issue 2, 2008, Pages 376-383

  Sundaraganesan, N ^a   Dominic Joshua, B ^a   Meganathan, C ^a   Meenashi, R ^a   Cornard, J P ^b  

^a ANNAMALAI UNIVERSITY   (India)

^b UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

Author keywords

3,4 Diaminobenzoic acid; FT IR and FT Raman spectra: Ab initio HF and DFT; Vibrational analysis

Indexed keywords

FOURIER TRANSFORM INFRARED SPECTROSCOPY; QUANTUM CHEMISTRY; RAMAN SCATTERING; THERMODYNAMIC PROPERTIES; VIBRATIONAL SPECTRA;

DIAMINOBENZOIC ACID; HARMONIC-VIBRATIONAL WAVE NUMBERS; SOLID PHASE;

CARBOXYLIC ACIDS;

3,4 DIAMINOBENZOIC ACID; 3,4-DIAMINOBENZOIC ACID; AMINOBENZOIC ACID DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CONFORMATION; INFRARED SPECTROSCOPY; RAMAN SPECTROMETRY; THERMODYNAMICS; VIBRATION;

AMINOBENZOIC ACIDS; MODELS, CHEMICAL; MOLECULAR CONFORMATION; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; VIBRATION;

EID: 44749090159     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2007.10.051     Document Type: Article

References (43)

1. Wang S.-Y., Chou C.-Y., and Liang N.T. J. Raman Spectrosc. 19 (1988) 365
2. Furic K., and Durig J.R. Chem. Phys. Lett. 126 (1986) 92
3. Verma P.K., Rashid A., and Tariq S. Ind. J. Pure Appl. Phys. 25 (1987) 203
4. Goel R.K., and Gupta A. Ind. J. Pure Appl. Phys. 23 (1985) 323
5. Mohan S., and Arul Dhass D. Ind. J. Phys. 67B (1993) 403
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, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J ustin, R. Cammi, C. Pomelli, J.W. Ochterski, P. Y. Ayala, K. Morokuma, V.P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, 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. Omaromi,. L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, Anayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Wallingford CT, 2004.
7. Schlegel H.B. J. Comput. Chem. 3 (1982) 214
8. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
9. Becke A.D. J. Chem. Phys. 98 (1993) 1372
10. Becke A.D. J. Chem. Phys. 98 (1993) 5648
11. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
12. Frisch A., Nielson A.B., and Holder A.J. GAUSSVIEW User Manual (2000), Gaussian Inc., Pittsburgh, PA
13. Rzaczynska Z., Mrozek R., Lenik J., Silkorska M., and Gtowiak T. J. Chem. Crystallogr. 30 8 (2000)
14. Kurt M., Yurdakul M., and Yurdakul S. J. Mol. Struct. (Theochem.) 711 (2004) 25
15. Krishnakumar V., and John Xavier R. Spectrochim. Acta A 61 (2005) 253
16. Takazawa H., Ohba S., and Saito Y. Acta Crystallogr. 42 (1986) 1880
17. Pople J.A., Schlegel H.B., Krishnan R., Defrees D.J., Binkley J.S., Frisch M.J., Whiteside R.A., Hout R.H., and Hehre W.J. Int. J. Quantum Chem. Quantum Chem. Symp. 15 (1981) 269
18. Pople J.A., Scolt A.P., Wong M.W., and Radom L. Isr. J. Chem. 33 (1993) 345
19. Colthup N.B., Daly L.H., and Wiberley S.E. Introduction to Infrared and Raman Spectroscopy (1964), Academic Press, New York p. 226
20. Colthup N.B., Daly L.H., and Wiberley S.E. Introduction to Infrared and Raman Spectroscopy (1964), Academic Press, New York p. 74
21. Colthup N.B., Daly L.H., and Wiberley S.E. Introduction to Infrared and Raman Spectroscopy (1964), Academic Press, New York p. 221
22. Fox M. J. Chem. Soc. (1939) 318
23. Nakanishi K., and Ssolomon P.H. Infrared Absorption Spectroscopy. second ed. (1977), Holden-Day, Inc., San Fransisco p. 20
24. Cde T. Trans-Faraday Soc. 46 (1950) 103
25. Becke D. J. Phys. Chem. 98 (1993) 3648
26. Zwarich R., Smolarck J., and Godman L. J. Mol. Spectrosc. 38 (1971) 336
27. Singh D.N., Singh I.D., and Yadav R.A. Ind. J. Phys. 76B 3 (2002) 307
28. Singh D.N., and Yadav R.A. Asian Chem. Lett. 2 (1998) 65
29. Singh D.N., and Yadav R.A. Asian J. Phys. 6 (1997) 369
30. Singh D.N., Singh J.S., and Yadav R.A. J. Raman Spectrosc. 28 (1997) 355
31. Wysokinski R., Michalska D., Bienko D.C., Ilakiamani S., Sundaraganesan N., and Ramalingam K. J. Mol. Struct. 791 (2006) 70
32. Silverstein R.M., and Webster F.X. Spectrpmetric Identification of Organic Compounds. sixth ed. (1998), John Wiley & Sons, Inc. p. 102
33. Bellamy L.J. The Infrared Spectra of Complex Molecules vol. 2 (1980), Chapman and Hall, London
34. Mancy S., Peticoles W.L., and Toblas R.S. Spectrochim. Acta 35A (1979) 315
35. Nakamoto K. Infrared and Raman Spectra of Coordination Compounds (1976), Wiley, New York p. 233
36. Sundaraganesan N., Dominic Joshua B., and Settu K. Spectrochim. Acta A 66 (2007) 381
37. Samsonowicz M., Hrynaszkiewicz T., Swislocka R., Regulska E., and Lewandowski W. J. Mol. Struct. 744 (2005) 345
38. Baranska M., Chruszez K., Boduszek B., and Proiewicz L.M. Vib. Spectrosc. 31 (2003) 295
39. Venkoji P. Ind. J. Pure Appl. Phys. 24 (1986) 877
40. Marshal J. Ind. J. Phys. 72B (1998) 661
41. Thakur S., and Gupta V.P. Ind. J. Pure Appl. Phys. 36 (1998) 567
42. Syed T., and Verma P.K. Ind. J. Phys. 57B (1983) 413
43. Alcolea Palafox M. Int. J. Quant. Chem. 77 (2000) 661