Analysis of effect of specific C-H...X interaction on the direct 13 C- 1 H spin-spin coupling constants based on ab initio quantum-chemical calculations

Russian Chemical Bulletin

Volumn 45, Issue 6, 1996, Pages 1292-1295

  Afonin, A V ^a   Vizioli, C ^b   Ruiz, M ^b   Contreras, R H ^b  

^a A E FAVORSKY IRKUTSK INSTITUTE OF CHEMISTRY   (Russian Federation)

^b UNIVERSIDAD DE BUENOS AIRES   (Argentina)

Author keywords

ab initio quantum chemical calculations; Direct spin spin coupling constants 13 C 1 H; Specific intramolecular C H...X interactions

Indexed keywords

EID: 0041160225     PISSN: 10665285     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF01434199     Document Type: Article

References (23)

1. A. V. Afonin, D. K. Danovich, V. K. Voronov, L. A. Es'kova, L. V. Baikalova, and S. R. Buzilova, Izv. Akad. Nauk SSSR, Ser. Khim., 1988, 872 [Bull. Acad Sci. USSR, Div. Chem. Sci., 1988, 37, 752 (Engl. Transl.)].
2. A. V. Afonin, D. K. Danovich, V. K. Voronov, L. A. Es'kova, L. V. Baikalova, and S. R. Buzilova, Izv. Akad. Nauk SSSR, Ser. Khim., 1988, 872 [Bull. Acad Sci. USSR, Div. Chem. Sci., 1988, 37, 752 (Engl. Transl.)].
3. A. V. Afonin, A. V. Vashchenko, D. K. Danovich, B. V. Trzhtsinskaya, L. V. Baikalova, and E. V. Apakina, Izv. Akad. Nauk SSSR, Ser. Khim., 1989, 1676 [Bull. Acad. Sci. USSR, Div. Chem. Sci., 1989, 38, 1583 (Engl. Transl.)].
4. A. V. Afonin, A. V. Vashchenko, D. K. Danovich, B. V. Trzhtsinskaya, L. V. Baikalova, and E. V. Apakina, Izv. Akad. Nauk SSSR, Ser. Khim., 1989, 1676 [Bull. Acad. Sci. USSR, Div. Chem. Sci., 1989, 38, 1583 (Engl. Transl.)].
5. A. V. Afonin, A. V. Vashchenko, and D. K. Danovich, Izv. Akad. Nauk SSSR, Ser. Khim., 1991, 582 [Bull. Acad. Sci. USSR, Div. Chem. Sci., 1991, 40, 503 (Engl. Transl.)].
6. A. V. Afonin, A. V. Vashchenko, and D. K. Danovich, Izv. Akad. Nauk SSSR, Ser. Khim., 1991, 582 [Bull. Acad. Sci. USSR, Div. Chem. Sci., 1991, 40, 503 (Engl. Transl.)].
7. A. V. Afonin, V. K. Voronov, L. A. Es'kova, E. S. Domnina, E. V. Petrova, and O. V. Zasyadko, Izv. Akad. Nauk SSSR, Ser. Khim., 1987, 202 [Bull. Acad. Sci. USSR, Div. Chem. Sci., 1987, 36, 180 (Engl. Transl.)].
8. A. V. Afonin, V. K. Voronov, L. A. Es'kova, E. S. Domnina, E. V. Petrova, and O. V. Zasyadko, Izv. Akad. Nauk SSSR, Ser. Khim., 1987, 202 [Bull. Acad. Sci. USSR, Div. Chem. Sci., 1987, 36, 180 (Engl. Transl.)].
9. C. Vizioli, M. Ruiz de Azua, C. G. Giribet, R. H. Contreras, L. Turi, J. J. Dannenberg, I. D. Rac, J. A. Weigold, M. Malagoli, R. Zanasi, and P. J. Lazzeretti, J. Phys. Chem., 1994, 98, 8858.
10. R. H. Contreras and J. C. Facelli, Ann. Reports on NMR Spectrosc., 1993, 27, 255.
11. P. Lazzeretti, Int. J. Quantum. Chem., 1979, 15, 181.
12. P. Lazzeretti, J. Chem. Phys., 1979, 71, 2514.
13. P. Lazzeretti and R. Zanasi, J. Chem. Phys., 1982, 77, 2448.
14. C. V. McCurdy, Jr, T. N. Resigno, D. L. Yager, and V. McCoy, in Methods of Electron Structure Theory, Ed. Henry Schaefer, III, Plenum, New Yord, 1977, 3, 339.
15. J. Oddershede, Adv. Quantum Chem., 1978, 11, 275.
16. F. B. van Dujneveldt, IBM Res. Rep., 1971, RJ 945.
17. J. A. Pople and M. J. Gordon, J. Am. Chem. Soc., 1967, 89, 4253.
18. P. L. A. Popelier and R. F. W. Bader, Chem. Phys. Lett., 1992, 189, 542.
19. N. M. Sergeev and V. N. Solkan, J. Chem. Soc. Chem. Commun., 1975, 12.
20. M. J. S. Dewar, E. G. Zoebisch, and E. F. Healy, J. Am. Chem. Soc., 1985, 107, 3902.
21. J. C. Facelli, R. H. Contreras, and M. F. Tufro, J. Mol. Struct. (Theochem), 1993, 281, 61.
22. O. A. Reutov, I. P. Beletskaya, and K. I. Butin, CH-kisloty [CH Acids], Nauka, Moscow, 1980, 247 pp. (in Russian).
23. A. V. Afonin, M. V. Sigalov, S. E. Korostova, I. A. Aliev, A. V. Vashchenko, and B. A. Trofimov, Magn. Reson. Chem., 1990, 28, 580.