Quantum chemical study of thiosulfinic acids and their anions

Journal of Molecular Structure: THEOCHEM

Volumn 863, Issue 1-3, 2008, Pages 105-110

  Mikołajczyk, Marian ^a   Cypryk, Marek ^a   Krasiński, Grzegorz ^a  

^a CENTRE OF MOLECULAR AND MACROMOLECULAR STUDIES   (Poland)

Author keywords

DFT; Mesomerism; Tautomerism; Thiosulfinate anions; Thiosulfinic acids

Indexed keywords

EID: 47649102599     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.05.024     Document Type: Article

References (25)

1. Takata T., and Endo T. In: Patai S. (Ed). The Chemistry of Sulphinic Acids, Esters and Their Derivatives (1990), Wiley, New York (Chapter 18)
2. Wudl F., Lightner D.A., and Cram D.J. J. Am. Chem. Soc. 89 (1967) 4099
3. Weigand W., and Wünsch R. Chem. Ber. 129 (1996) 1409
4. Mikołajczyk M., Łyżwa P., Wieczorek M., and Bujacz G. Angew. Chem. Int. Ed. Engl. 28 (1989) 97
5. Drabowicz J., Łyżwa P., Bujnicki B., and Mikołajczyk M. Phosphorus Sulfur and Silicon 95-96 (1994) 293
6. Basch H. In: Patai S. (Ed). The Chemistry of Sulphinic Acids, Esters and Their Derivatives (1990), Wiley, New York (Chapter 2)
7. Steudel R., Drozdova Y., Hertwig R.H., and Koch W. J. Phys. Chem. 99 (1995) 5319
8. Königshofen A., Behnke M., Hoverath M., Hahn J., and Anorg Z. Allg. Chem. 625 (1999) 1779
9. de Petris G., Rosi M., and Troiani A. J. Phys. Chem. A 111 (2007) 6526
10. Becke A.D. J. Chem. Phys. 98 (1993) 5648
11. Becke A.D. Phys. Rev. A 38 (1998) 3098
12. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1998) 785
13. 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, V. Bakken, 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 D. 01, Gaussian, Inc., Wallingford, CT, 2004.
14. Gonzalez C., and Schlegel H.B. J. Chem. Phys. 90 (1989) 2154
15. Gonzalez C., and Schlegel H.B. J. Phys. Chem. 94 (1990) 5523
16. Baboul A.G., Curtiss L.A., Redfern P.C., and Raghavachari K. J. Chem. Phys. 110 (1999) 7650
17. E.D. Glendening, A.E. Reed, F. Weinhold, NBO ver. 3.1 manual.
18. E.D. Glendening, J.K. Badenhoop, A.E. Reed, J.E. Carpenter, J.A. Bohmann, C.M. Morales, F. Weinhold, NBO 5.0., Theoretical Chemistry Institute, University of Wisconsin, Madison, 2001.
19. Tomasi J., and Persico M. Chem. Rev. 94 (1994) 2027
20. Tomasi J., and Cammi R. J. Comput. Chem. 16 (1995) 1449
21. Cossi M., Barone V., Cammi R., and Tomasi J. Chem. Phys. Lett. 255 (1996) 327
22. Barone V., Cossi M., and Tomasi J. J. Chem. Phys. 107 (1997) 3210
23. Cancès E., Mennucci B., and Tomasi J. J. Chem. Phys. 107 (1997) 3032
24. Benassi R., Fiandri G.L., and Taddei F. Tetrahedron 50 (1994) 12469
25. Wieczorek M. Personal Communication (2006)