NDDO‐Berechnungen zur Bestimmung der Molekülstruktur konjugierter Verbindungen

Equilibrium geometry and spectroscopic properties of biphenyl in the So and S1 state SummaryEquilibrium geometries for the So and Si state of biphenyl were determined by minimization of the total energy with respect to all Cartesian coordinates. The molecule is twisted in the So state (20"), but becomes planar in the Si state. Using these results, an interpretation of the fluorescence and absorption spectra can be given. In passing from the So to the Si state equilibrium geometry a remarkable change of the state ordering occurs.

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Ab initioSTO‐3G optimization of planar, perpendicular, and twisted molecular structures of biphenyl

Häfelinger

Regelmann

1985

J Comput Chem

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The complete molecular structure of biphenyl, characterized by 12 independent parameters, has been derived by ab initio gradient techniques using a S T O -~G basis set for coplanar, perpendicular, and minimum energy conformations with the constraint of planar phenyl ring units and a Cz symmetry axis along the CC interring bond. The minimum torsional angle obtained was 4 = 38.63" with torsional energy barriers of 8.59 and 10.04 kJ/mol for 4 = 0" and 4 = go", respectively.

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NDDO‐Berechnungen zur Bestimmung der Molekülstruktur konjugierter Verbindungen

Cited by 35 publications

References 16 publications

ChemInform Abstract: QUANTENCHEMISCHE BERECHNUNGEN ZUR MOLEKUELSTRUKTUR KONJUGIERTER VERBINDUNGEN 6. MITT. NDDO‐BERECHNUNGEN ZUR BESTIMMUNG DER MOLEKUELSTRUKTUR KONJUGIERTER VERBINDUNGEN

ChemInform Abstract: QUANTENCHEMISCHE BERECHNUNGEN ZUR MOLEKUELSTRUKTUR KONJUGIERTER VERBINDUNGEN 6. MITT. NDDO‐BERECHNUNGEN ZUR BESTIMMUNG DER MOLEKUELSTRUKTUR KONJUGIERTER VERBINDUNGEN

Gleichgewichtsgeometrie und spektroskopische Eigenschaften des Biphenyls im S₀‐und S₁‐Zustand

Ab initioSTO‐3G optimization of planar, perpendicular, and twisted molecular structures of biphenyl

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NDDO‐Berechnungen zur Bestimmung der Molekülstruktur konjugierter Verbindungen

Cited by 35 publications

References 16 publications

ChemInform Abstract: QUANTENCHEMISCHE BERECHNUNGEN ZUR MOLEKUELSTRUKTUR KONJUGIERTER VERBINDUNGEN 6. MITT. NDDO‐BERECHNUNGEN ZUR BESTIMMUNG DER MOLEKUELSTRUKTUR KONJUGIERTER VERBINDUNGEN

ChemInform Abstract: QUANTENCHEMISCHE BERECHNUNGEN ZUR MOLEKUELSTRUKTUR KONJUGIERTER VERBINDUNGEN 6. MITT. NDDO‐BERECHNUNGEN ZUR BESTIMMUNG DER MOLEKUELSTRUKTUR KONJUGIERTER VERBINDUNGEN

Gleichgewichtsgeometrie und spektroskopische Eigenschaften des Biphenyls im S0‐und S1‐Zustand

Ab initioSTO‐3G optimization of planar, perpendicular, and twisted molecular structures of biphenyl

Contact Info

Product

Resources

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Gleichgewichtsgeometrie und spektroskopische Eigenschaften des Biphenyls im S₀‐und S₁‐Zustand