The spin-coupled description of phenylenedimethylidene

(Note: The full text of this document is currently only available in the PDF Version )

Britt Friis-Jensen, David L. Cooper, Sten Rettrup and Peter B. Karadakov


Abstract

Modern valence bond theory, in its spin-coupled form, is used to describe the bonding in o- and m-phenylenedimethylidenes and, in particular, to rationalize the different relative stabilities of the quintet states and lower spin multiplicities.


References

  1. H. Tukada, K. Mutai and H. Iwamura, J. Chem. Soc., Chem. Commun., 1987, 1159 RSC.
  2. S. Koseki, H. Tomioka, K. Yamazaki and A. Toyota, J. Phys. Chem. A, 1997, 101, 3377 CrossRef CAS.
  3. R. Ditchfield, W. J. Hehre and J. A. Pople, J. Chem. Phys., 1971, 54, 724 CrossRef CAS; W. J. Hehre, R. Ditchfield and J. A. Pople, J. Chem. Phys., 1972, 56, 2257 CrossRef CAS The carbon d exponent was taken to be 0.8.
  4. D. L. Cooper, J. Gerratt and M. Raimondi, Chem. Rev., 1991, 91, 929 CrossRef CAS; J. Gerratt, D. L. Cooper, P. B. Karadakov and M. Raimondi, Chem. Soc. Rev., 1997, 26, 87 RSC.
  5. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from R. D. Amos, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, T. Leininger, R. Lindh, A. W. Lloyd, W. Meyer, M. E. Mura, A. Nicklaβ, P. Palmieri, K. Peterson, R. Pitzer, P. Pulay, G. Rauhut, M. Schütz, H. Stoll, A. J. Stone and T. Thorsteinsson.
  6. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett., 1985, 115, 259 CrossRef CAS; H.-J. Werner and P. J. Knowles, J. Chem. Phys., 1985, 82, 5053 CrossRef CAS.
  7. P. B. Karadakov, J. Gerratt, D. L. Cooper, M. Raimondi and M. Sironi, Int. J. Quantum Chem., 1996, 60, 545 CrossRef CAS.
  8. T. Thorsteinsson, D. L. Cooper, J. Gerratt, P. B. Karadakov and M. Raimondi, Theor. Chim. Acta, 1996, 93, 343 CrossRef CAS; T. Thorsteinsson and D. L. Cooper, Theor. Chim. Acta, 1996, 94, 233 CrossRef CAS; D. L. Cooper, T. Thorsteinsson and J. Gerratt, Int. J. Quantum Chem., 1997, 65, 439 CrossRef CAS.
  9. G. Raos, S. J. McNicholas, J. Gerratt, D. L. Cooper and P. B. Karadakov, J. Phys. Chem. B, 1997, 101, 6688 CrossRef CAS.
  10. G. Raos, J. Gerratt, D. L. Cooper and M. Raimondi, Chem. Phys., 1994, 186, 251 CrossRef CAS.
Click here to see how this site uses Cookies. View our privacy policy here.