Conformations and zero-field splittings in the lowest excited triplet states of meta- and para-polyphenyl molecules

Journal of Physical Chemistry A

Volumn 106, Issue 37, 2002, Pages 8609-8618

  Higuchi, Jiro ^a   Hayashi, Kazuyoshi ^a   Yagi, Mikio ^a   Kondo, Hiroshi ^b  

^a YOKOHAMA NATIONAL UNIVERSITY   (Japan)

^b IBARAKI UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CHEMICAL BONDS; CONFORMATIONS; DEFORMATION; MOLECULAR STRUCTURE; PARAMAGNETIC RESONANCE;

STERIC HINDRANCE;

PLASTIC FILMS;

EID: 0037136814     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026038a     Document Type: Article

References (24)

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3. Matousek, P.; Parker, A.W.; Towrie, M.; Toner, W.T. J. Chem. Phys. 1997, 107, 9807. Dhote, J.; Kretsch, K.P.; Davey, A.P.; Blau, W.; Byrne, H.J. Synth. Met. 1999, 102, 1529. Toner, W.T.; Matousek, P.; Parker, A.W.; Towrie, M. Laser Chem. 1999, 19, 79.
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11. In this case, it should be noted that all of the angles between the long axes of two biphenyl skeletons sharing a same benzene ring are not always 120°. Also, all of the contributions of the canonical structures discussed here are not exactly the same.
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18. Figure 7 shows a relatively similar trend to Figure 7 of ref 1 in which the simple calculation using the simple LCAO-MOs was adopted and the X and Y values were not separately given.
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22. 1 state may roughly be expected to decrease to about 113.3° if the values of the neutral molecule and the anion are linearly extrapolated using the scale of the bonding power (or bond order) on the assumption that the absolute values of bonding powers in the highest occupied orbital (HOMO) and the lowest unoccupied orbital (LUMO) are equal for each bond.
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24. 1 = 122.0° were obtained.