Gleichgewichtsgeometrie und spektroskopische Eigenschaften des Biphenyls im S 0 ‐und S 1 ‐Zustand | Zendy

Gustav Klaus | Zendy; Sühnel Jürgen | Zendy; Wild Urs P. | Zendy

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Gleichgewichtsgeometrie und spektroskopische Eigenschaften des Biphenyls im S 0 ‐und S 1 ‐Zustand

Author(s) -

Gustav Klaus,

Sühnel Jürgen,

Wild Urs P.

Publication year - 1978

Publication title -

helvetica chimica acta

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.74

H-Index - 82

eISSN - 1522-2675

pISSN - 0018-019X

DOI - 10.1002/hlca.19780610617

Subject(s) - chemistry , planar , biphenyl , energy minimization , crystallography , state (computer science) , thermodynamic equilibrium , cartesian coordinate system , molecule , interpretation (philosophy) , thermodynamics , geometry , computational chemistry , physics , computer graphics (images) , organic chemistry , mathematics , algorithm , computer science , programming language

Equilibrium geometry and spectroscopic properties of biphenyl in the S 0 and S 1 state Equilibrium geometries for the S 0 and S 1 state of biphenyl were determined by minimization of the total energy with respect to all cartesian coordinates. The molecule is twisted in the S 0 state (20°), but becomes planar in the S 1 state. Using these results, an interpretation of the fluorescence and absorption spectra can be given. In passing from the S 0 to the S 1 state equilibrium geometry a remarkable change of the state ordering occurs.

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