IR spectral and structural studies of 4-aminobenzenesulfonamide (sulfanilamide)-d0, -d4, and -15N, as well as their azanions: Combined DFT B3LYP/experimental approach

International Journal of Quantum Chemistry

Volumn 107, Issue 8, 2007, Pages 1752-1764

  Popova, Angelina D ^a   Georgieva, Miglena K ^a   Petrov, Ognyan I ^a   Petrova, Katya V ^a   Velcheva, Evelina A ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY   (Bulgaria)

Author keywords

4 aminobenzensulfonamide (sulfanilamide); Anion; B3LYP; IR; Isotope labeling; Structure

Indexed keywords

DATA ACQUISITION; DENSITY FUNCTIONAL THEORY; DIMETHYL SULFOXIDE; INFRARED SPECTROSCOPY; NEGATIVE IONS;

4 AMINOBENZENSULFONAMIDE (SULFANILAMIDE); AZANIONIC CENTER; ISOTOPE LABELING; STERIC STRUCTURE;

AMIDES;

EID: 34248195572     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21242     Document Type: Conference Paper

References (37)

1. Gelmo, I. J Pract Chem 1908, 77, 369.
2. Volkov, V. A.; Vonskiy, E. V.; Kuznetsova, G. I. Chemists, A Curriculum Vitae Encyclopedia; Naukova Dumka: Kiev, 1984; p 176 [in Russian] (http://nobelprize.org/nobeL prizes / medicine / laureates /1939 / domagk-bio.html).
3. The Merck Index; 8th ed.; 1998 electronic version, 1998; M. No. 9010; Merck: Rahway, NY; 1968.
4. Vagitrol (http/www.drugdigest.org).
5. Bellamy, L. The IR Spectra of Complex Molecules; Methuen: London, 1954; p 405.
6. Mueller, J. B.; Wall, M. Spectrochim Acta A 1967, 23, 2465.
7. Topacli, C.; Topacli, A. J Mol Struct 2003, 644, 145.
8. Juchnovski, I. N.; Binev, I. G. In The Chemistry of Functional Groups; Patai, S.; Rappaport, Z., Eds.; Wiley: New York, 1983; p 107.
9. Andreev, G. N.; Argirov, O. K.; Ognyanova, V. J Mol Struct 2001, 598, 27.
10. Velcheva, E. A.; Stamboliyska, B. A. Spectrochim Acta A 2004, 60, 2013.
11. Georgieva, M. K.; Binev, I. G. J Mol Struct 2005, 752, 14.
12. Georgieva, M. K.; Velcheva, E. A. Int J Quantum Chem 2006, 106, 1316.
13. Daskalova, L. I.; Binev, I. G. Int J Quantum Chem 2006, 106, 1338.
14. Daskalova, L. I.; Velcheva, E. A.; Binev, I. G. J Mol Struct 2006 (in press).
15. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian: Pittsburgh, PA, 1998.
16. Kolev, T. M.; Velcheva, E. A.; Stamboliyska, B. A. Int J Quantum Chem 2005, 102, 1069.
17. Becke, A. D. J Chem Phys 1993, 98, 5648.
18. Lee, C.; Yang, W.; Parr, G. R. Phys Rev B 1998, 37, 785.
19. Georgieva, M. K.; Nedelchev, N. B.; Juchnovski, I. N. Bulg Chem Commun 2005, 37, 235.
20. Tsenov, J. A.; Stoyanov, S. S.; Binev, I. G. Bulg Chem Commun 2005, 37, 361.
21. Vlasov, V. M.; Oshkina, L. A. Org React 1993, 28, 47.
22. Alcolea Palafox, A. Rec Res Dev Phys Chem 1998, 2, 213.
23. Brandstaetter, M.; Bachleitner-Hoffmann, F. Spectrochim Acta A 1971, 27, 191.
24. Baxter, J. N.; Cymerman-Craig, J.; Willis, J. B. Johnson Chemical Laboratories: University of Adelaide, South Australia, 1955; p 669.
25. Velcheva, E. A.; Daskalova, L. I. J Mol Struct 2005, 741, 85.
26. Ognyanova, V.; Petrov, J.; Andreev, G. A. Spectrosc Lett 1997, 30, 933.
27. Topacli, C.; Topacli, A. J Mol Struct 2003, 654, 153.
28. Binev, I. G.; Stamboliyska, B. A.; Velcheva, E. A. Spectrochim Acta A 1996, 52, 1135.
29. Binev, Y. G.; Petkov, C. T.; Pejov, L. Spectrochim Acta A 2000, 56, 1949.
30. Binev, I. G.; Vassileva, P. J. J Mol Struct 1984, 114, 375.
31. O'Conner, B. H.; Maslen, E. N. Acta Crystallogr 1965, 18, 363.
32. Alleaume, M.; Decap, J. Acta Crystallogr B 24 1965, 18, 731.
33. Alleaume, M.; Decap, J Acta Crystallogr B 24 1965, 19, 934.
34. Binev, Y. G.; Georgieva, M. K.; Daskalova, L. I. Spectrochim Acta A 2004, 60, 2601.
35. Mizutani, M. Med J Osaka Univ 1956, 8, 1325.
36. Pushkarewa, Z. V.; Kokoshko, Z. J. Zh Obshch Khim 1954, 24, 870.
37. Estok, G. K.; Sood, S. P.; Stembrige, C. H. J Phys Chem 1958, 62, 1464.