• Chemistry
  • Published 2009

The Energetics of Halogenated Ethylenes (Ethynes) and 1,3-Butadienes (Butadiynes): A Computational and Conceptual Study of Substituent Effects and “Dimerization”

@inproceedings{Deakyne2009TheEO,
  title={The Energetics of Halogenated Ethylenes (Ethynes) and 1,3-Butadienes (Butadiynes): A Computational and Conceptual Study of Substituent Effects and “Dimerization”},
  author={Carol A. Deakyne and Lawrence H. Warfel Iv and Haunani M. Thomas and Dhananjaya Nauduri and Toyosi Esther A. Ajibowo and Nicole J. Carbonaro and Alec Simpson and Joel F. Liebman},
  year={2009}
}
The energetics of ethylenes and 1,3-butadienes may be interrelated by the reaction: RHC=CH 2 + H 2 C=CHR' - RHC=CH-CH=CHR' + H 2 . Shown earlier to be nearly enthalpically thermoneutral for a variety of hydrocarbon cases, we are now interested in the related energetics of halogenated alkenes and alkynes. Using quantum chemical calculations, we have studied this as recast as the isodesmic reactions: 2(H 2 C=CHX) + H2C=CH-CH=CH2→p,q-di-X-1,3-butadiene + 2H 2 C=CH 2 2(HC≡CX) + HC≡C-C≡CH → di-X… CONTINUE READING

Tables from this paper.

References

Publications referenced by this paper.
SHOWING 1-6 OF 6 REFERENCES

in: Z

J. F. Liebman, S. W. Slayden
  • Rappoport and J. F. Liebman (Eds.), The Chemistry of Cyclobutanes, Wiley, Chichester,
  • 2005

The Energetics of Halogenated Alkenes and Alkynes Croat

Carol A. Deakyne
  • J. Mol. Struct. (Theochem)
  • 2002

in: S

S. W. Slayden, J. F. Liebman, W. G. Mallard
  • Patai and Z. Rappoport (Eds.), The Chemistry of Functional Groups Supplement D2: The Chemistry of Organic Halides, Pseudohalides and Azides, Wiley, Chichester,
  • 1995

in: J

D. A. Dixon, B. E. Smart
  • T. Welch (Ed.), Selective Fluorination in Organic and Bioorganic Chemistry, ACS Symposium Series 456, ACS Washington, DC
  • 1991

SAŽETAK Energetski profil halogeniranih etilena (etina) i 1,3-butadiena (butadiina): računska i konceptualna studija supstituentskih efekata i “dimerizacije

S. V. Levanova, R. M. Rodova, T. P. Tereshkina, T. I. Zabrodina, Russ
  • J. Phys. Chem. (Engl. Transl.)
  • 1983