Premium
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.