Ab Initio studies on the rotational equilibria of 2-substituted furan and thiophene carbonyl derivatives

Theoretical Chemistry Accounts

Volumn 93, Issue 4, 1996, Pages 199-210

  Han, In Suk ^a   Kim, Chang Kon ^a   Jung, Hak Jin ^b   Lee, Ikchoon ^a  

^a Inha University   (South Korea)

^b Dongshin University   (South Korea)

Author keywords

Carbonyl derivatives; Furan; Rotational isomer; SCRF; Thiophine

Indexed keywords

EID: 0007653880     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/bf01113417     Document Type: Article

References (33)

1. Determination of reactivity by MO theory, Part 96. Part 95., Lee D, Kim CK, Lee BS, Lee BC, Lee I (submitted for publication)
2. (a) Roques B, Combrisson S, Riche C, Pascard-Billy C (1970) Tetrahedron 26:3555;
3. (b) Larsen RB, Nicolaisen F, Nielsen JT (1972) Acta Chem Scand 26:1736;
4. (c) Abraham RJ, Siverns TM (1972) Tetrahedron 28:3015;
5. (d) Monnig F, Dreizler H, Rudolph HD (1965) Z Naturforsch 20a:1323;
6. (e) Arlinger L, Dahlquist K, Forser S (1970) Acta Chem Scand 24:662
7. Abraham RJ, Bretschneider E (1974) In: Orville-Thomas WJ (ed.) Internal rotation in molecules, Chap. 13 Wiley, London
8. Allen G, Bernstein HJ (1955) Can J Chem 33:1055
9. (a) Pople JA, Beveridge DL (1970) Approximate molecular orbital theory. McGraw-Hill, New York;
10. (b) Wong MW, Frisch MJ, Wiberg KB (1991) J Am Chem Soc 113:4776
11. (a) Jorgensen WL (1983) J Phys Chem 87:5304;
12. (b) Jorgensen WL (1989) Ace Chem Res 22:184
13. (a) Kirkwood JG (1934) J Chem Phys 2: 351;
14. (b) Onsager L (1936) J Am Chem Soc 58:1486
15. (a) Rivail JL, Terryn B, Rinaldi D, Ruiz-Lapez MF (1985) THEOCHEM 120:387;
16. (b) Tapia O, Gascinski O (1975) Mol Phys 29:1653;
17. (c) Karelson MW, Tamm T, Katritzky AR, Szefran M, Zerner MC (1990) Int J Quantum Chem 37:1;
18. (d) Karelson MM, Katritzky AR, Zerner MC (1986) Int J Quantum Chem Symp 20:521
19. Frisch MJ, Trucks GW, Head-Gordon M, Gill PMW, Wong MW, Foresman JB, Johnson BG, Schlegel HB, Robb MA, Replogle ES, Gomperts R, Andres JL, Raghavachari K, Binkley JS, Gonzalez C, Martin RL, Fox DJ, Defrees DJ, Baker J, Stewart JJP, Pople JA (1992) Gaussian 92, Revision C. Gaussian Inc, Pittsburgh, PA
20. (a) Moller C, Plesset MS (1934) Plup Rev 46:618;
21. (b) Hehre WJ, Radom L, Schleyer PvR, Pople JA (1986) Ab initio molecular orbital theory. Wiley-Interscience, New York
22. (a) Ref [10b, p 470];
23. (b) Pople JA, Krishnan R, Schlegl HB, Binkley JS (1979) Int J Quant Chem s13:225
24. Taken from Tables of Interatomic Distances and Configuration in Molecule and Ions. Sutton LE (ed) (1965), Sp. Pub. no. 18, The Chem Soc, London
25. Carsky P, Urban M (1980) Ab initio calculations methods and applications in chemistry, Lecture Notes in Chem, No 16. Springer Berlin, p 74
26. Taft RW (1956) In: Newman M (ed) Steric effects in organic chemistry, New York, Chap. 13. Wiley
27. R) substituent constants are taken from Klumpp GW (1982) Reactivity in organic chemistry. Wiley, New York, p 104
28. Fleming I (1976) Frontier orbitals and organic chemical reactions, Chap. 4. Wiley, London
29. Lee I, Cheun YG, Yang K (1982) J Comput Chem 3:565
30. [Ref 10c, p 266]
31. (a) Dahlquist K-I, Forsen S (1965) J Phys Chem 69:4062;
32. (b) Dahlquist K-I, Forsen S (1970) Acta Chem Scand 24:662
33. Payne PW, Allen LC (1977) Modern theoretical chemistry, Vol 4. Schaeffer HF (ed) Plenum, New York, p 29