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

Kaynak Göster

Bibtex @ { tbtkchem142499, journal = {Turkish Journal of Chemistry}, issn = {1300-0527}, eissn = {1303-6130}, address = {}, publisher = {TÜBİTAK}, year = {2007}, volume = {31}, pages = {25 - 34}, doi = {}, title = {Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies}, key = {cite}, author = {Rahman, Abdur and Qureshı, Rumana and Kıran, Mehvish and Ansarı, Farzana Latif} }
APA Rahman, A , Qureshı, R , Kıran, M , Ansarı, F . (2007). Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies . Turkish Journal of Chemistry , 31 (1) , 25-34 .
MLA Rahman, A , Qureshı, R , Kıran, M , Ansarı, F . "Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies" . Turkish Journal of Chemistry 31 (2007 ): 25-34 <
Chicago Rahman, A , Qureshı, R , Kıran, M , Ansarı, F . "Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies". Turkish Journal of Chemistry 31 (2007 ): 25-34
RIS TY - JOUR T1 - Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies AU - Abdur Rahman , Rumana Qureshı , Mehvish Kıran , Farzana Latif Ansarı Y1 - 2007 PY - 2007 N1 - DO - T2 - Turkish Journal of Chemistry JF - Journal JO - JOR SP - 25 EP - 34 VL - 31 IS - 1 SN - 1300-0527-1303-6130 M3 - UR - Y2 - 2021 ER -
EndNote %0 Turkish Journal of Chemistry Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies %A Abdur Rahman , Rumana Qureshı , Mehvish Kıran , Farzana Latif Ansarı %T Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies %D 2007 %J Turkish Journal of Chemistry %P 1300-0527-1303-6130 %V 31 %N 1 %R %U
ISNAD Rahman, Abdur , Qureshı, Rumana , Kıran, Mehvish , Ansarı, Farzana Latif . "Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies". Turkish Journal of Chemistry 31 / 1 (Ocak 2007): 25-34 .
AMA Rahman A , Qureshı R , Kıran M , Ansarı F . Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies. Turk J Chem. 2007; 31(1): 25-34.
Vancouver Rahman A , Qureshı R , Kıran M , Ansarı F . Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies. Turkish Journal of Chemistry. 2007; 31(1): 25-34.
IEEE A. Rahman , R. Qureshı , M. Kıran ve F. Ansarı , "Electron Affinities, Solvation Energies and Redox Potentials of Some Chalcones: Substituents` Effect and Correlation with Semi-Empirical MO Energies", Turkish Journal of Chemistry, c. 31, sayı. 1, ss. 25-34, Oca. 2007
  • ISSN: 1300-0527
  • Yayın Aralığı: Yılda 6 Sayı
  • Yayıncı: TÜBİTAK

11.6b 6.6b

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