Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
권호 표지
DOI QR코드

DOI QR Code

Molecular Structure and Vibrational Spectra of Biphenyl in the Ground and the Lowest Triplet States. Density Functional Theory Study

  • Published : 1998.01.20
Download PDF
⟨ Previous Next ⟩

Abstract

The molecular geometries and harmonic vibrational frequencies of biphenyl in the ground and the first excited triplet states have been calculated using the Hartree-Fock and Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-31G* basis set. Structural change occurs from a twisted benzene-like to a planar quinone-like form upon the excitation to the first excited state. Scaled harmonic vibrational frequencies for the ground state obtained from the B3LYP calculation show good agreement with the available experimental data. A few vibrational fundamentals for both states are newly assigned based on the B3LYP results.

Keywords

References

  1. Chem. Lett. v.913 Furuya, K.;Tori, H.;Furukawa, Y.;Tasumi, M.
  2. J. Phys. Soc. Jap. v.65 Liu, X.-H.;Satoh, N.;Abe, K.;Shigenari, T.
  3. Spectrochim.Acta A v.50 Sasaki, Y.;Hamaguchi, H.-O.
  4. Chem.Phys. Lett. v.198 Ishii, K.;Nakayama, H.;Tanabe, K.;Kawahara, M.
  5. Chem. Phys. Lett. v.187 Swiderek, P.;Michaud, M.;Hohlneicher, G.;Sanche, L.
  6. J. Chem. Phys. v.91 Buntinx, G.;Poizat, O.
  7. J. Phys. Chem. v.92 Matsunuma, S.;Yamaguchi, S.;Hirose, C.;Maeda, S.
  8. J. Mol. Struct. v.128 Almeningen, A.;Bastiansen, O.;Fernholt, L.;Cyvin, B. N.;Cyvin, S. J.;Samdal, S.
  9. J. Mol. Struct. v.128 Bastiansen, O.;Samdal, S.
  10. Spectrochim. Acta A v.24 Zerbi, G.;Samdroni, S.
  11. Spectrochim. Acta A v.27 Bree, A.;Pang, C. Y.;Rabeneck, L.
  12. J. Chim. Phys. v.64 Pasquier, B.;Lebas, J. M.
  13. Opt. Spectry v.9 Peregudov, G. V.
  14. Spectrochim. Acta v.15 Katon, J. E.;Lippincott, E. R.
  15. Chem. Phys. Lett. v.234 Rubio, M.;Merchan, M;Orti, E.;Roos, B. O.
  16. Acta Cryst. B v.50 Lenstra, A. T. H.;Alsenoy, C. V.;Verhulst, K.;Geise, H. J.
  17. Theoret. Chim. Acta v.91 Rubio, M.;Mercha, M.;Orti, E.
  18. J. Comp. Chem. v.6 Hafelinger, G.;Regelmann, C.
  19. Chem. Phys. Lett. v.197 Handy, N. C.;Naslen, P. E.;Amos, R. D.;Andrews, J. S.;Murray, C. W.;Laming, G.
  20. J. Phys. Chem. v.97 Handy, N. C.;Murray, C. W.;Amos, R. D.
  21. J. Chem. Phys. v.98 Johnson, B. G.;Gill, P. M. W.;Pople, J. A.
  22. J. Phys. Chem. v.98 Stephens, P. J.;Devlin, F. J.;Chavalowski, C. F.;Frisch, M. J.
  23. J .Phys. Chem. v.99 Devlin, F. J.;Finley, J. W.;Stephens, P. J.;Frisch, M. J.
  24. J. Phys. Chem. v.99 Wheeless, C. J. M.;Zou, X.;Liu, R.
  25. J. Phys. Chem. v.99 Rauhut, G.;Pulay, P.
  26. J. Phys. Chem. v.100 Lee, S. Y.;Boo, B. H.
  27. J. Phys. Chem. v.100 Lee, S. Y.;Boo, B. H.
  28. Bull. Korean Chem.Soc. v.17 Lee, S. Y.;Boo, B. H.
  29. Bull. Korean Chem. Soc. v.17 Lee, S. Y.;Boo, B. H.
  30. Chem. Phys. Lett. v.157 Miehlich, B.;Savin, A.;Stoll, H.;Preuss, H.
  31. J. Chem. Phys. v.98 Becke, A. D.
  32. Exploring Chemistry with Electronic Structure Methods(Second Ed.) Foresman, J. B.;Frisch, A.
  33. Gaussian 94, (Revision B.2) Frisch, M. J.;Trucks, G. W.;Schlegel, H. B.;Gill, P. M. W.;Johnson, B. G.;Robb, M. A.;Cheeseman, J. R.;Keith, T.;Petersson, G. A.;Montgomery, J. A.;Raghavachari, K.;Al-Laham, M. A.;Zakrzewski, V. G.;Ortiz, J. V.;Foresman, J. B.;Cioslowski, J.;Stefanov, B. B.;Nanayakkara A.;Challaclmbe, M.;Peng, C.Y.;Ayala, P. Y.;Chen, W.;Wong, M. W.;Andres, J. L.;Replogle, E. S.;Gomperts, R.;Martin, R. L.;Fox, D. J.;Binkley, J. S.;Defrees, D. J.;Baker, J.;Stewart, J. P.;Head-Gordon, M.;Gonzalez, C.;Pople, J. A.