Molecular and vibrational structure of 2-mercapto pyrimidine and 2,4-diamino-6-hydroxy-5-nitroso pyrimidine: FT-IR, FT-Raman and quantum chemical calculations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 63, Issue 2, 2006, Pages 454-463

  Krishnakumar, V ^a   Xavier, R John ^b  

^a PERIYAR UNIVERSITY   (India)

^b J J COLLEGE OF ENGINEERING AND TECHNOLOGY   (India)

Author keywords

2,4 Diamino 6 hydroxy 5 nitroso pyrimidine; 2 Mercapto pyrimidine; Density functional theory; FT IR; FT Raman; Vibrational spectra

Indexed keywords

FOURIER TRANSFORM INFRARED SPECTROSCOPY; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; POLYCRYSTALLINE MATERIALS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; RAMAN SPECTROSCOPY;

ROOM TEMPERATURE; SCALED QUANTUM MECHANICAL (SQM) APPROACH; TOTAL ENERGY DISTRIBUTION (TED);

ORGANIC COMPOUNDS;

2 MERCAPTO PYRIMIDINE; 2,4 DIAMINO 6 HYDROXY 5 NITROSO PYRIMIDINE; 2,4-DIAMINO-6-HYDROXY-5-NITROSO PYRIMIDINE; 2-MERCAPTO PYRIMIDINE; CARBON; HYDROGEN; NITROGEN; NITROSO DERIVATIVE; PYRIMIDINE; PYRIMIDINE DERIVATIVE; SULFUR; THIOL DERIVATIVE;

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

CARBON; HYDROGEN; MODELS, CHEMICAL; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; NITROGEN; NITROSO COMPOUNDS; PYRIMIDINES; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; SULFHYDRYL COMPOUNDS; SULFUR; VIBRATION;

EID: 31144435903     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2005.05.031     Document Type: Article

References (39)

1. J.G. Contreras, and V. Seguel Spectrochim. Acta A 48 1992 525
2. A. Pullman, and Pullman Adv. Hetrocycl. Chem. 13 1971 77
3. J.G. Contreras, and G.V. Seguel Bol. Soc. Chil. Quim. 27 1982 5
4. M.V. Volkenstein, M.A. Elyashevitch, and B.I. Stepanov Kolebaniya Molecul (Molecular vibrations) vols. I and II 1949 GITTL Moscow (in Russian)
5. E.B. Wilson, J.C. Decius, and P.C. Cross Molecular Vibrations 1955 McGraw Hill New York
6. S.J. Cyrin Molecular Vibrations and Mean Square Amplitudes 1968 Elsevier Amsterdam
7. L.A. Gribov, and M.J. Orville-Thomas Theory and Methods of Calculation of Molecular Spectra 1988 Wiley Chichester
8. P. pulay, G. Fogarasi, X. Zhou, and P.W. Taylor Vib. Spectrosc. 1 1990 159
9. H.A. Kramers, and W. Heisenberg Z. Phys. 31 1925 681
10. J.M.L. Martin, and C.V. Alsenoy J. Phys. Chem. 100 1996 6973
11. J.M.L. Martin, J.El. Yazal, and J.P. Francis J. Phys. Chem. 100 1996 15358
12. M.J. Frisch, G.W. Trucks, H.B. Schlegal, G.E. Scuseria, M.A. Robb, J.R. Cheesman, V.G. Zakrzewski, J.A. Montgomerg 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, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malich, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stetanov, 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, and J.A. Pople Gaussian 98, Revision A 11.4 2002 Gaussian Inc. Pittsburgh, PA
13. A.D. Becke J. Chem. Phys. 98 1993 5648
14. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1998 785
15. P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs, and A. Vargha J. Am. Chem. Soc. 105 1983 7037
16. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1995 3093
17. G. Fogarasi, and P. Pulay J.R. Durig Vibrational Spectra and Structure 14 1985 Elsevier Amsterdam 125 (Chapter 3)
18. G. Fogarasi, X. Zhou, P.W. Taylor, and P. Pulay J. Am. Chem. Soc. 114 1992 8191
19. T. Sundius J. Mol. Struct. 218 1990 321
20. T. Sundius Vibr. Spectrosc. 29 2002 89
21. Molvib, V.7.0: Calculation of Harmonic Force Fields and Vibrational Modes of Molecules, QCPE Program No. 807, 2002.
22. F.A. Cotton Chemical Applications of Group Theory 1971 Wiley/ Interscience New York
23. A. Frisch, A.B. Nielson, and A.J. Holder Gaussview Users Manual 2000 Gaussian Inc. Pittsburgh, PA
24. P.L. Polavarapu J. Phys. Chem. 94 1990 8106
25. G. Keresztury, S. Holly, J. Varga, G. Besenyei, A.Y. Wang, and J.R. Durig Spectrochim. Acta 49A 1993 2007
26. G. Keresztury Raman Spectroscopy: Theory J.M. Chalmers P.R. Griffiths Handbook of Vibrational Spectroscopy vol. 1 2002 Wiley 71 87
27. A.El. Rayyes J. Mol. Struct. (Theo. Chem.) 617 2002 17
28. G.W. Chantry A. Anderson The Raman Effect vol. 2 1971 Marcel Dekker New York (Chapter 2)
29. G. Socrates Infrared and Raman Characteristic Group Frequencies 3rd ed. 2001 Wiley Chichester (Tables and Charts)
30. G. Varsanyi Vibrational Spectra of 700 Benzene Derivatives vol. I-II 1973 Akademici Kiaclo Budapest
31. V. Krishnakumar, and R.J. Xavier Indian J. Pure Appl. Phys. 41 2003 95
32. P.S. Peek, and D.P. Mcdermott Spectrochim. Acta 44 1988 371
33. V. Krishnakumar, and R.J. Xavier Spectrochim. Acta A 60 2004 709
34. X.R. Ye, X.Q. Xin, J.J. Zhu, and Z.L. Xue Appl. Surf. Sci. 135 1998 307
35. J. Bravo, M.B. Cordero, J.S. Casa, M.V. Castano, A. Sanchez, and J. Sordo J. Organomet. Chem. 513 1996 63
36. B. Sagmuller, P. Freunscht, and S. Schneider J. Mol. Struct. 231 1999 482
37. E.S. Raper Coord. Chem. Rev. 61 1985 115
38. N.B. Colthup, L.H. Daly, and S.E. Wiberley Introduction to Infrared and Raman Spectroscopy 3rd ed. 1990 Academic Press p. 371
39. D.N. Sathyanarayana Vibrational Spectroscopy, Theory and Applications 2004 New Age International Publishers New Delhi