Quantum-chemical calculations and interpretations of electronic spectra of phthalocyanines of transition metals and of their ionic forms

1991 ◽  
Vol 26 (6) ◽  
pp. 611-617
Author(s):  
V. G. Maslov
Keyword(s):  
Transition Metals ◽  
Quantum Chemical Calculations ◽  
Electronic Spectra ◽  
Quantum Chemical ◽  
Ionic Forms

Dihydronaphthalenone Carboxylates - Spectral Characteristics and Structure

1997 ◽  
Vol 52 (5) ◽  
pp. 457-461 ◽  
Author(s):  
Sn. Bakalova ◽  
A. Georgieva ◽  
P. Nikolov ◽  
E. Stanoeva
Keyword(s):  
Ir Spectra ◽  
Quantum Chemical Calculations ◽  
Electronic Spectra ◽  
Quantum Chemical ◽  
Substituent Effect ◽  
Methyl Esters ◽  
Spectral Characteristics ◽  
Absorption Bands ◽  
Tautomeric Forms ◽  
Luminescence Characteristics

Abstract The absorption and luminescence characteristics of a group of newly synthesized methyl esters of 2-alkyl (p-substituted-aryl) -aminomethylene-3,4-dihydro-1(2 H)-naphthalenone-4-carboxylic acids have been investigated. The studied compounds may exist in three tautomeric forms. On the basis of comparison of their electronic spectra to those of similar substances, the observed substituent effect on the position of the UV-VIS absorption bands, the IR spectra and the results of PPP-SCF-CI quantum-chemical calculations it is concluded that the keto tautomer predominates in solution.

Electronic Spectra and Photochemical Properties of Acetyldihydroquinolinones

1992 ◽  
Vol 47 (12) ◽  
pp. 1775-1778 ◽  
Author(s):  
Snezhana Bakalova ◽  
Ivanka Kavrakova
Keyword(s):  
Quantum Chemical Calculations ◽  
Uv Irradiation ◽  
Electronic Spectra ◽  
Quantum Chemical ◽  
Polyphosphoric Acid ◽  
Acyl Migration ◽  
Electronic Transitions ◽  
Radical Mechanism ◽  
Photochemical Rearrangement ◽  
Photochemical Properties

The absorption and luminescence properties of 6-acetyl-2,3-dihydro-4(1H)-quinolinone are described and compared to those of the parent 2,3-dihydro-4(1H)-quinolinone. The character of the electronic transitions is determined by PPP quantum chemical calculations.An N-acyl migration leading to the formation of 6-acetyl-2,3-dihydro-4(1H)-quinolinone takes place upon UV irradiation or heating with polyphosphoric acid of 1-acetyl-2,3-dihydro-4-(1H)-quinolinone. A radical mechanism of the photochemical rearrangement is proposed.

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