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Ab initio calculations on the thermodynamic properties of azaborospiropentanes

Journal of Molecular Modeling volume 14, pages 871–878 (2008)Cite this article

Abstract

Following our recent studies of the thermodynamic properties of azaspiropentane and borospiropentane, in consideration of their usefulness as new potential high energy materials, we follow up with ab initio calculations on the thermodynamic properties of azaborospiropentanes. Properties reported in this study include optimized structural parameters, vibrational frequencies, enthalpies of formation, specific enthalpies of combustion, proton affinities, and hydride affinities. Our results indicate that azatriborospiropentane gives off most energy when combusted, as evidenced by its specific enthalpy of combustion of about −52 kJ per gram.

Optimized geometry for R-azatriborospiropentane (10)

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Scheme 1
Fig. 1

References

  1. Agrawal JP (1998) Prog Energy Comb Sci 24:1–30

    Article  CAS  Google Scholar 

  2. Politzer P, Lane P, Concha MC (2005) In: Manaa MR (ed) Chemistry at extreme conditions. Elsevier, Amsterdam, pp 473–493

    Chapter  Google Scholar 

  3. Richard RM, Ball DW (2008) J Mol Struct THEOCHEM 851:284–293

    Article  CAS  Google Scholar 

  4. Richard RM, Ball DW (2008) J Phys Chem A 112:2618–2626

    Article  CAS  Google Scholar 

  5. Gaussian 03, Revision C.02, Frisch, MJ, Trucks, GW, Schlegel, HB, Scuseria, GE et al (2004) Gaussian, Wallingford CT

  6. Lee C, Yang W, Parr RG (1998) Phys Rev B 37:785–789

    Article  Google Scholar 

  7. Becke AD (1993) J Chem Phys 98:5648–5652

    Article  CAS  Google Scholar 

  8. Head-Gordon M, Pople JA, Frisch MJ (1988) Chem Phys Lett 153:503–506

    Article  CAS  Google Scholar 

  9. Frisch MJ, Head-Gordon M, Pople JA (1990) Chem Phys Lett 166:275–280

    Article  CAS  Google Scholar 

  10. Frisch MJ, Head-Gordon M, Pople JA (1990) Chem Phys Lett 166:281–290

    Article  CAS  Google Scholar 

  11. Head-Gordon M, Head-Gordon T (1994) Chem Phys Lett 220:122–128

    Article  CAS  Google Scholar 

  12. Saebo S, Almlof J (1989) Chem Phys Lett 154:83–89

    Article  CAS  Google Scholar 

  13. Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J Chem Phys 72:650–654

    Article  CAS  Google Scholar 

  14. Clark T, Chandrasekhar J, Schleyer PvR (1983) J Comp Chem 4:294–301

    Article  CAS  Google Scholar 

  15. Cizek J (1969) Adv Chem Phys 14:35–89

    Article  CAS  Google Scholar 

  16. Purvis GD, Bartlett RJ (1982) J Chem Phys 76:1910–1918

    Article  CAS  Google Scholar 

  17. Scuseria GE, Janssen CL, Schaefer HF III (1988) J Chem Phys 89:7382–7387

    Article  CAS  Google Scholar 

  18. Scuseria GE, Schaefer HF III (1989) J Chem Phys 90:3700–3703

    Article  CAS  Google Scholar 

  19. Pople JA, Head-Gordon M, Raghavachari K (1987) J Chem Phys 87:5968–5975

    Article  CAS  Google Scholar 

  20. GaussView, Version 3.09, Dennington II R, Keith T, Millam J, Eppinnett K, Hovell WL, Gilliland R (2003) Semichem, Shawnee Mission, KS

  21. Richard RM, Ball DW (2006) J Mol Struct THEOCHEM 776:89–96

    Article  CAS  Google Scholar 

  22. Redley JB, Naylor RD, Kirby SP (1986) Thermochemical data of organic compounds. Chapmen and Hill, London

    Google Scholar 

  23. Alcami M, Mó O, Ýañez M (1998) J Comp Chem 19:1072–1086

    Article  CAS  Google Scholar 

  24. NIST Chemistry Webbook. http://webbook.nist.gov/chemistry/. Accessed 28 July 2007

  25. Lide DR (2001) CRC handbook of chemistry and physics, 82nd edn. CRC, Boca Raton, FL

    Google Scholar 

  26. Szulejko JE, McMahon TB (1993) J Am Chem Soc 115:7839–7848

    Article  CAS  Google Scholar 

  27. Vianello R, Maksic ZB (2005) Inorg Chem 44:1095–1102

    Article  CAS  Google Scholar 

Download references

Acknowledgments

R.M.R. wishes to express appreciation to the Honors Program at Cleveland State University for their continued support.

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Authors and Affiliations

  1. Department of Chemistry, Cleveland State University, 2121 Euclid Avenue, Cleveland, OH, 44115, USA

    Ryan M. Richard & David W. Ball

Authors
  1. Ryan M. Richard
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  2. David W. Ball
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Corresponding author

Correspondence to David W. Ball.

Electronic supplementary material

Below is the link to the electronic supplementary material.

Table S1

Optimized structural parameters for 2-aza-3-borospiropentane. (bond lengths in Å, angles in degrees) (DOC 20 KB)

Table S2

Optimized structural parameters for 2-aza-4-borospiropentanes. (bond lengths in Å, all angles in degrees) (DOC 23 KB)

Table S3

Optimized structural parameters for 2,3-diaza-4-borospiropentanes. (bond lengths in Å, all angles in degrees) (DOC 21.5 KB)

Table S4

Optimized structural parameters for 2,4-diaza-3-borospiropentanes. (bond lengths in Å, all angles in degrees) (DOC 22.5 KB)

Table S5

Optimized structural parameters for R-2-aza-3,4-diborospiropentane. (bond lengths in Å, all angles in degrees) (DOC 22 KB)

Table S6

Optimized structural parameters for 2,3-diaza-4,5-diborospiropentane. (bond lengths in Å, all angles in degrees) (DOC 22 KB)

Table S7

Optimized structural parameters for 2,4-diaza-3,5-diborospiropentane. (bond lengths in Å, all angles in degrees) (DOC 20 KB)

Table S8

Optimized structural parameters for triazaborospiropentane. (bond lengths in Å, all angles in degrees) (DOC 21 KB)

Table S9

Optimized structural parameters for R-azatriborospiropentane. (bond lengths in Å, all angles in degrees) (DOC 21.5 KB)

Table S10

Vibrational frequencies, infrared intensities, and approximate descriptions for 2-aza-3-borospiropentane (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 21.5 KB)

Table S11

Vibrational frequencies, infrared intensities, and approximate descriptions for R-2-aza-4-boro-R-spiropentane (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 22 KB)

Table S12

Vibrational frequencies, infrared intensities, and approximate descriptions for R-2-aza-4-boro-S-spiropentane (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 22 KB)

Table S13

Vibrational frequencies, infrared intensities, and approximate descriptions for R,R-2,3-diaza-4-borospiropentane (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 20.5 KB)

Table S14

Vibrational frequencies, infrared intensities, and approximate descriptions for R,S-1,2-diaza-4-borospiropentane 1 (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 21 KB)

Table S15

Vibrational frequencies, infrared intensities, and approximate descriptions for R,S-1,2-diaza-4-borospiropentane-2 (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 20.5 KB)

Table S16

Vibrational frequencies, infrared intensities, and approximate descriptions for R -2,4-diaza-3-borospiropentane-1 (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 21 KB)

Table S17

Vibrational frequencies, infrared intensities, and approximate descriptions for R-2,4-diaza-3-borospiropentane-2 (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 21 KB)

Table S18

Vibrational frequencies, infrared intensities, and approximate descriptions for R -2-aza-3,4-diborospiropentane (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 21.5 KB)

Table S19

Vibrational frequencies, infrared intensities, and approximate descriptions for 2,4-diaza-3,5-diborospiropentane (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 20.5 KB)

Table S20

Vibrational frequencies, infrared intensities, and approximate descriptions for R,R-2,3-diaza-4,5-diborospiropentane (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 20 KB)

Table S21

Vibrational frequencies, infrared intensities, and approximate descriptions for R,S-2,3-diaza-4,5-diborospiropentane (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 20 KB)

Table S22

Vibrational frequencies, infrared intensities, and approximate descriptions for R,R-2,3,4-triaza-5-borospiropentane (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 20.5 KB)

Table S23

Vibrational frequencies, infrared intensities, and approximate descriptions for R,S-2,3,4-triaza-5-borospiropentane-1 (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 20.5 KB)

Table S24

Vibrational frequencies, infrared intensities, and approximate descriptions for R,S-2,3,4-triaza-5-borospiropentane-2 (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 20.5 KB)

Table S25

Vibrational frequencies, infrared intensities, and approximate descriptions for R-azatriborospiropentane (vibrational frequencies in wavenumbers, infrared intensities in km mol−1) (DOC 20 KB)

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Richard, R.M., Ball, D.W. Ab initio calculations on the thermodynamic properties of azaborospiropentanes. J Mol Model 14, 871–878 (2008). https://doi.org/10.1007/s00894-008-0329-5

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