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Bulletin of the MRSU / Section "Chemistry" / 2011 № 3.

 

Romanov D.V., Sverdlova N.D., Stankjavichjus R.R., Kostrjukova T.S., Vasil'ev N.V.

[QUANTUM-CHEMICAL CALCULATIONS OF COMPLEXING FLUORIDIZED DIBENZOCONTAINING OF ?-DIKETONS ] In: Bulletin of the Moscow Regional State University (electronic journal) [Bulletin of the Moscow Regional State University (electronic journal)], 2011, no. 3, pp. 194-201.


UDC Index: 541.6

Date of publication:

The full text of the article

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Abstract


Quantum-chemical calculation of some perspective complexions dibenzocontaining of ?-diketon’s row have been performed through ab initio G3-21 method. Electronic, space, and orbital structure of some dibenzo[b,d]tiophens, 9H-fluorens and 9H-carbazols with two fluorinated ?-dicarboxyradicals have been studied. Diketo and keto-enolic forms of the compounds have been compared for proving easy tautomeric transmission of more stable ?-diketo forms into keto-enolic station. The relation has been defined between differences of border orbitales energy of keto-enolic forms of all studied ?-diketons and wave’s length of absorption of their complexes with Eu (III). Geometry of these molecules has been optimized for measures of energy for demonstration easy toutomeric transmission of more stable ?-diketo forms into keto-enolic station.

Key words


quantum-chemical calculation, complexons, ?- diketons, ligand, fluoroimmunoassay

List of references


Лицензия Creative Commons