Quantum-chemical calculations and interpretation of the electronic spectra of porphyrin dimers

1985 ◽  
Vol 43 (6) ◽  
pp. 1356-1362
Author(s):  
V. A. Kuz'mitskii
Keyword(s):  
Quantum Chemical Calculations ◽  
Electronic Spectra ◽  
Quantum Chemical ◽  
Porphyrin Dimers

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.

scholarly journals Synthesis, Biological, and Quantum Chemical Studies of Zn(II) and Ni(II) Mixed-Ligand Complexes Derived from N,N-Disubstituted Dithiocarbamate and Benzoic Acid

2016 ◽  
Vol 2016 ◽  
pp. 1-12 ◽  
Author(s):  
Anthony C. Ekennia ◽  
Damian C. Onwudiwe ◽  
Aderoju A. Osowole ◽  
Lukman O. Olasunkanmi ◽  
Eno E. Ebenso
Keyword(s):  
Benzoic Acid ◽  
Quantum Chemical Calculations ◽  
Electronic Spectra ◽  
Quantum Chemical ◽  
Antioxidant Properties ◽  
Mixed Ligand ◽  
Mixed Ligand Complexes ◽  
Coordination Behavior ◽  
Chemical Studies ◽  
Anti Inflammatory

Some mixed-ligand complexes of Zn(II) and Ni(II) derived from the sodium salt ofN-alkyl-N-phenyl dithiocarbamate and benzoic acid have been prepared. The complexes are represented as ZnMDBz, ZnEDBz, NiMDBz, and NiEDBz (MD:N-methyl-N-phenyl dithiocarbamate, ED:N-ethyl-N-phenyl dithiocarbamate, and Bz: benzoate); and their coordination behavior was characterized on the basis of elemental analyses, IR, electronic spectra, magnetic and conductivity measurements, and quantum chemical calculations. The magnetic moment measurement and electronic spectra were in agreement with the four proposed coordinate geometries for nickel and zinc complexes and were corroborated by the theoretical quantum chemical calculations. The quantum chemically derived thermodynamics parameters revealed that the formation ofN-methyl-N-phenyl dithiocarbamate complexes is more thermodynamically favourable than that of theN-ethyl-N-phenyl dithiocarbamate complexes. The bioefficacy of the mixed-ligand complexes examined against different microbes showed moderate to high activity against the test microbes. The anti-inflammatory and antioxidant studies of the metal complexes showed that the ethyl substituted dithiocarbamate complexes exhibited better anti-inflammatory and antioxidant properties than the methyl substituted dithiocarbamate complexes.

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