Tautomerism of a nitro derivative of N-salicylideneaniline in crystals

Chemistry Letters

Volumn , Issue 7, 1999, Pages 657-658

  Ogawa, Keiichiro ^a   Fujiwara, Toshikatsu ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0033245516     PISSN: 03667022     EISSN: None     Source Type: Journal    
DOI: 10.1246/cl.1999.657     Document Type: Article

References (20)

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10. -1, 2527 unique reflections, R = 0.0485. All the hydrogen atoms at any observed temperature were located from difference maps.
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12. S. V. Lindeman, M. Yu Antipin, and Y. T. Struchkov, Kristallografiya, 33, 365 (1988); D. K. Zheglova, V. Gindin, and A. I. Kol'tsov, J. Chem. Res., Synop., 1995, 32; S. V. Lindeman, M. Yu Antipin, and Y. T. Struchkov, Kristallografiya, 33, 365 (1988); D. K. Zheglova, V. Gindin, and A. I. Kol'tsov, J. Chem. Res., Synop., 1995, 32; V. G. Puranik, S. S. Tavale, A. S. Kumbhar, R. G. Yerande, S. B. Padhye, and R. J. Butcher, J. Crystallogr. Spectrosc. Res., 22, 725 (1992); F. Mansilla-Koblavi, J. A. Tenon, T. N. Ebby, J. Lapasset, amd M. Carles, Acta Crystallogr. Sect. C., 51, 1595 (1995).
13. S. V. Lindeman, M. Yu Antipin, and Y. T. Struchkov, Kristallografiya, 33, 365 (1988); D. K. Zheglova, V. Gindin, and A. I. Kol'tsov, J. Chem. Res., Synop., 1995, 32; S. V. Lindeman, M. Yu Antipin, and Y. T. Struchkov, Kristallografiya, 33, 365 (1988); D. K. Zheglova, V. Gindin, and A. I. Kol'tsov, J. Chem. Res., Synop., 1995, 32; V. G. Puranik, S. S. Tavale, A. S. Kumbhar, R. G. Yerande, S. B. Padhye, and R. J. Butcher, J. Crystallogr. Spectrosc. Res., 22, 725 (1992); F. Mansilla-Koblavi, J. A. Tenon, T. N. Ebby, J. Lapasset, amd M. Carles, Acta Crystallogr. Sect. C., 51, 1595 (1995).
14. S. V. Lindeman, M. Yu Antipin, and Y. T. Struchkov, Kristallografiya, 33, 365 (1988); D. K. Zheglova, V. Gindin, and A. I. Kol'tsov, J. Chem. Res., Synop., 1995, 32; S. V. Lindeman, M. Yu Antipin, and Y. T. Struchkov, Kristallografiya, 33, 365 (1988); D. K. Zheglova, V. Gindin, and A. I. Kol'tsov, J. Chem. Res., Synop., 1995, 32; V. G. Puranik, S. S. Tavale, A. S. Kumbhar, R. G. Yerande, S. B. Padhye, and R. J. Butcher, J. Crystallogr. Spectrosc. Res., 22, 725 (1992); F. Mansilla-Koblavi, J. A. Tenon, T. N. Ebby, J. Lapasset, amd M. Carles, Acta Crystallogr. Sect. C., 51, 1595 (1995).
15. To our knowledge, only one example was reported for N-salicylideneanilines: K. Wozniak, H. He, J. Klinowski, W. Jones, T. Dziembowska, and E. Grech, J. Chem. Soc., Faraday Trans., 91, 77 (1995).
16. J. E. Ridley and M. C. Zerner, Theor. Chim. Acta., 32, 111 (1973); J. E. Ridley and M. C. Zerner, Theor. Chim. Acta., 42, 223 (1976).
17. J. E. Ridley and M. C. Zerner, Theor. Chim. Acta., 32, 111 (1973); J. E. Ridley and M. C. Zerner, Theor. Chim. Acta., 42, 223 (1976).
18. The INDO/S-CI calculations were carried out by using WinMOPAC Ver. 2.0.
19. The configuration interaction (CI) consisted of 1600 selected single excitations. The main character of the transition at 358 nm for the OH form is a single electron transition from the HOMO to LUMO (51%). The main characters of the transitions at 476 and 452 nm for the NH form are also single electron transitions from the HOMO to LUMO (51 and 39%, respectively).
20. The calculations were carried out at Becke3LYP/6-31G** level using Gaussian94.