Skip to main content
Log in

Anab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines

Theoretica chimica acta Aims and scope Submit manuscript

Summary

The equilibrium geometry and barrier to pyramidal inversion of triisopropylamine, N(CH(CH3)2)3, is computed at SCF level of theory. For comparison, results for ammonia NH3 (including a near HF calculation), trimethylamine N(CH3)3 and the three analogous phosphine compounds PH3, P(CH3)3 and P(CH(CH3)2)3 are presented as well.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Bock H, Göbel I, Havlas Z, Liedle S, Oberhammer H (1991) Angew Chem 103:193

    Google Scholar 

  2. Almlöf A, Faegri K Jr, Korsell K (1982) J Comp Chem 3:385 Häser M, Ahlrichs R (1989) J Comp Chem 10:104

    Google Scholar 

  3. Ahlrichs R, Bär M, Häser M, Horn H, Kölmel C (1989) Chem Phys Lett 162:165

    Google Scholar 

  4. Huzinaga S (ed) (1984) Gaussian basis sets for molecular calculations. Physical Sciences Data 16, Elsevier, Amsterdam

    Google Scholar 

  5. Hehre WJ, Ditchfield R, Stewart RF, Pople J (1970) J Chem Phys 52:2769

    Google Scholar 

  6. Huzinaga S (1971) Approximate Atomic Functions I and II. Division of Theoretical Chemistry, University of Alberta

  7. Huzinaga S (1965) J Chem Phys 42:1293

    Google Scholar 

  8. Wells AF (1987) Structural inorganic chemistry. 5th ed, Clarendon Press, Oxford

    Google Scholar 

  9. Swalen JD, Ibers JA (1962) J Chem Phys 36:1914

    Google Scholar 

  10. Kimura K, Katsumata S, Achiba Y, Yamazaki T, Iwata S (1981) Handbook of He(I) Photoelectron spectra. Halstead Press, New York

    Google Scholar 

  11. Carlsen NR, Radom L, Riggs NV, Rodwell WR (1979) J Am Chem Soc 101:2233

    Google Scholar 

  12. Clementi E, Roetti C (1974) ATOMIC DATA AND NUCLEAR DATA TABLES 14:186

    Google Scholar 

  13. Rodwell WR, Radom L (1980) J Chem Phys 72:2205

    Google Scholar 

  14. Rauk A, Allen LC, Clementi E (1970) J Chem Phys 52:4133

    Google Scholar 

  15. Stevens RM (1974) J Chem Phys 61:2086

    Google Scholar 

  16. Bartell LS, Hirst JC (1959) J Chem Phys 31:449

    Google Scholar 

  17. Sutton LE (1958) Tables of interatomic distances in molecules and ions. The Chemical Society, London

    Google Scholar 

  18. Burrus CA, Jacke A, Gordy W (1954) Phys Rev 95:706

    Google Scholar 

  19. Fluck E (1973) Topics in Current Chemistry 35:1

    Google Scholar 

  20. McAllister T, Lossing FP (1969) J Phys Chem 73:2996

    Google Scholar 

  21. Weston RE (1954) J Am Chem Soc 76:2645

    Google Scholar 

  22. Lehn JM, Munsch B (1972) Mol Phys 23:91

    Google Scholar 

  23. Rauk A, Andose JD, Frick WG, Tang R, Mislow K (1971) J Am Chem Soc 93:6507

    Google Scholar 

  24. Jolly CA, Chan F, Marynick DS (1990) Chem Phys Lett 174:320

    Google Scholar 

  25. Marynick DS, Dixon DA (1982) J Phys Chem 86:914

    Google Scholar 

  26. Ahlrichs R, Keil F, Lischka H, Kutzelnigg W, Staemmler V (1975) J Chem Phys 63:455

    Google Scholar 

  27. Corosine M, Crasnier F, Labarre MC, Labarre JF, Leibovici C (1973) Chem Phys Lett 20:111

    Google Scholar 

  28. Wollrab JE, Laurie VW (1969) J Chem Phys 51:1580

    Google Scholar 

  29. Bushweller CH, O'Neil JW (1970) J Am Chem Soc 92:2159

    Google Scholar 

  30. Holleman F, Wiberg E (1985) Lehrbuch der Anorganischen Chemie. de Gruyter Berlin/NY

  31. Halpern AM, Ondrechen MJ, Ziegler LD (1986) J Am Chem Soc 108:3907

    Google Scholar 

  32. Bartell LS, Brockway LO (1960) J Chem Phys 32:512

    Google Scholar 

  33. Baechler RD, Mislow K (1970) J Am Chem Soc 92:3090

    Google Scholar 

  34. Eades RA, Weil DA, Dixon DA, Douglass Jr. HD (1981) J Phys Chem 85:976

    Google Scholar 

  35. Garlaschelli L, Khan SJ, Bau R, Longoni G, Koetzle TF (1985) J Am Chem Soc 107:7212

    Google Scholar 

  36. Carsky P, Urban M (1980)Ab initio calculations. Lecture Notes in Chemistry, vol 16, Springer-Verlag, Berlin

    Google Scholar 

  37. Fischler J, Halmann M (1964) J Chem Soc 31

  38. Wada Y, Kiser RW (1964) J Phys Chem 68:2290

    Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Rights and permissions

Reprints and permissions

About this article

Cite this article

Kölmel, C., Ochsenfeld, C. & Ahlrichs, R. Anab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines. Theoret. Chim. Acta 82, 271–284 (1992). https://doi.org/10.1007/BF01113258

Download citation

  • Received:

  • Accepted:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF01113258

Key words

Navigation