Ab initio quantum chemical and NMR study of the symmetric monooximes of 1,2,3-phenalenetrione and 1,2,3-indantrione

Journal of Molecular Structure

Volumn 440, Issue 1-3, 1998, Pages 227-235

  Enchev, Venelin ^a   Ivanova, Galya ^a   Ugrinov, Angel ^a   Neykov, Georgi D ^b   Minchev, Stoyan ^c   Stoyanov, Neyko ^d  

^a INSTITUTE OF ORGANIC CHEMISTRY   (Bulgaria)

^b UNIVERSITY OF SOFIA   (Bulgaria)

^c UNIVERSITY OF ECONOMICS VARNA   (Bulgaria)

^d Inst of Chem Technol/Biotech   (Bulgaria)

Author keywords

Ab initio; Monooxime; NMR; Rotation barrier; Structure

Indexed keywords

EID: 0031962294     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(97)00268-8     Document Type: Article

References (23)

1. [1] V.V. Ershov, G.A. Nikiforov, Usp. Khimii, 35 (1966) 1953 (in Russian).
2. [2] S. Minchev, H. Nedev, V. Enchev, Liebigs Ann. Chem., (1987) 375.
3. [3] H. Nedev, K. Rolka, S. Minchev, G. Kupryczewski, K. Kolasa, Z. Kleinrok, Pol. J. Pharmacol. Pharm. 40 (1988) 303.
4. [4] St. Minchev, V. Enchev, H. Nedev, Z. Naturforsch. B 45 (1990) 543.
5. [5] V. Enchev, Chem. Papers 48 (1994) 219.
6. [6] N. Stoyanov, M. Kashchieva, S. Minchev, M. Mitewa, Synth. React. Inorg. Met. -Org. Chem. 26 (1996) 147.
7. [7] M.W. Wong, M.J. Frisch, K.B. Wiberg, J. Am. Chem. Soc. 113 (1991) 4776.
8. [8] M.W. Wong, K.B. Wiberg, M.J. Frisch, J. Am. Chem. Soc. 114 (1992) 1645.
9. [9] M.W. Wong, R. Leung-Toung, C. Wentrup, J. Am. Chem. Soc. 115 (1993) 2465.
10. [10] K. Lammertsma, B.V. Prasad, J. Am. Chem. Soc. 116 (1994) 642.
11. [11] K.B. Wiberg, P.R. Rablen, D.J. Rush, T.A. Keith, J. Am. Chem. Soc., 117 (1995).
12. [12] J. Wang, R.J. Boyd, J. Phys. Chem. 100 (1996) 16141.
13. [13] J. Wislicenus, Liebigs Ann. Chem. 264 (1888) 353.
14. [14] B. Eistert, W. Eifler, H. Göth, Chem. Ber. 101 (1968) 2162.
15. [15] M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput. Chem. 14 (1993) 1347.
16. [16] J. Baker, J. Comput. Chem., 7 (1986) 385; P. Gudot, G. Dive, V.H. Nguyen, J.M. Ghuysen, Theoret. Chim. Acta, 82 (1992) 189.
17. [16] J. Baker, J. Comput. Chem., 7 (1986) 385; P. Gudot, G. Dive, V.H. Nguyen, J.M. Ghuysen, Theoret. Chim. Acta, 82 (1992) 189.
18. [17] J.H. Jensen, M.S. Gordon, J. Am. Chem. Soc. 113 (1991) 7917.
19. [18] L. Onsager, J. Am. Chem. Soc. 58 (1936) 1486.
20. [19] O. Tapia, O. Goscinski, Mol. Phys. 29 (1975) 1653.
21. [20] V.I. Minkin, B. Ya. Simkin, R.M. Minyaev, Quantum Chemistry of Organic Compounds. Mechanism of Reactions, Khimia, Moscow, 1986, p. 86 (in Russian).
22. [21] R.C. Weast, M.J. Astle (eds.), CRC Handbook of Chemistry and Physics, 62 edn., CRC Press, Inc., Boca Raton, FL, 1981-1982, p. D-166.
23. [22] J.A. Pople, M. Head-Gordon, D.J. Fox, K. Raghavachari, L.A. Curtiss, J. Chem. Phys. 90 (1989) 5622.