Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies

Experimental and theoretical investigations were carried out on 2 sets of chalcones. Set 1 has an OH group on ring A and Set 2 does not, and both have different substituents on ring B at different positions. The experimental investigations comprised cyclic voltammetric (CV) studies to determine the reactivity in terms of redox potentials in DMF at room temperature (23 \pm 1 °C). Electrochemical parameters from cyclic voltammograms were used to evaluate the reversibility of electron transfer, standard reduction potentials, solvation energies, electron affinities, diffusion coefficients, critical scan rates and heterogeneous electron transfer rate constants. Heterogeneous electron transfer rate constants were determined experimentally by Gileadi's method for the Set 2 chalcones only. Computational studies included the use of MO theory with semi-empirical AM1 and PM3 approximations for the determination of optimized geometries and the energies of lowest unoccupied molecular orbital (ELUMO). An attempt was also made to correlate the experimental and theoretical parameters

Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies

Experimental and theoretical investigations were carried out on 2 sets of chalcones. Set 1 has an OH group on ring A and Set 2 does not, and both have different substituents on ring B at different positions. The experimental investigations comprised cyclic voltammetric (CV) studies to determine the reactivity in terms of redox potentials in DMF at room temperature (23 \pm 1 °C). Electrochemical parameters from cyclic voltammograms were used to evaluate the reversibility of electron transfer, standard reduction potentials, solvation energies, electron affinities, diffusion coefficients, critical scan rates and heterogeneous electron transfer rate constants. Heterogeneous electron transfer rate constants were determined experimentally by Gileadi's method for the Set 2 chalcones only. Computational studies included the use of MO theory with semi-empirical AM1 and PM3 approximations for the determination of optimized geometries and the energies of lowest unoccupied molecular orbital (ELUMO). An attempt was also made to correlate the experimental and theoretical parameters
Turkish Journal of Chemistry-Cover
  • ISSN: 1300-0527
  • Yayın Aralığı: 6
  • Yayıncı: TÜBİTAK
Sayıdaki Diğer Makaleler

Synthesis and Spectral Characterisation of Chloro Organotin(IV) di[3(2`-hydroxyphenyl)-5-(4-substituted phenyl) Pyrazolinates]

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Plasma-Initiated Polymerization of (2-Methacryloyloxyethyl) Thrimethyl Ammonium Chloride

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Electron affinities, solvation energies and redox potentials of some chalcones: Substituents' effect and correlation with semi-empirical MO energies

Abdur RAHMAN, Rumana QRESHI, Mehvish KIRAN, Farzana Latif ANSARI

Studies on the preparation of $alpha,omega$-telechelic polmerys by the combination of reverse atom transfer radical polymerization and atom transfer radical coupling processes

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Efficient Method for Tetrahydropyranylation of Phenols and Alcohols Using 2,4,6-Trichloro[1,3,5]triazine

Batool AKHLAGHINIA, Elham ROOHI

A new and convenient method of generating alkyl isocyanates from alcohols, thiols, and trimethylsilyl ethers using a 2,4,6-trichloro [1,3,5] triazine/n-$Bu_4NOCN$

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Synthesis and spectral characterisation of chloro organotin (IV) di [3(2'-hydroxyphenyl)-5-(4-substituted pheny) pyrazolinates]

Umesh Nath TRIPATHI, Mohammad Safi AHMAD, Goriparthi VENUBABU

Gold(III) Complex of Caffeine: Synthesis, Isolation and Spectroscopic Characterization

Bojidarka IVANOVA

A New and Convenient Method of Generating Alkyl Isocyanates from Alcohols, Thiols, and Trimethylsilyl Ethers Using a 2,4,6-Trichloro[1,3,5] Triazine/n-Bu4NOCN

Batool AKHLAGHINIA, Sima SAMIEI

Studies on the Preparation of a,w -Telechelic Polymers by the Combination of Reverse Atom Transfer Radical Polymerization and Atom Transfer Radical Coupling Processes

Binnur AYDOĞAN, Yusuf YAĞCI