A density functional theory protocol for the calculation of redox potentials of copper complexes
作者： Liuming Yan , Yi Lu , Xuejiao Li
DOI: 10.1039/C5CP06638G
关键词: Gibbs free energy 、 Standard deviation 、 Redox 、 Thermodynamics 、 Chemical equilibrium 、 Solvation 、 Physical chemistry 、 Copper 、 Density functional theory 、 Molecule 、 Chemistry
摘要: … sets, the Gibbs free energy change of one redox reaction is … The redox reaction occurs between the Cu(I)/Cu(II) complexes … Gibbs free energy change for the redox reaction in solution …
rsc.org
harvard.edu
sci-hub.se 参考文章(36)
Margareta R. A. Blomberg, Tomasz Borowski, Fahmi Himo, Rong-Zhen Liao, Per E. M. Siegbahn, Quantum chemical studies of mechanisms for metalloenzymes. Chemical Reviews. ,vol. 114, pp. 3601- 3658 ,(2014) , 10.1021/CR400388T
Robert J. Deeth, Anna Anastasi, Christian Diedrich, Kris Randell, Molecular modelling for transition metal complexes: Dealing with d-electron effects Coordination Chemistry Reviews. ,vol. 253, pp. 795- 816 ,(2009) , 10.1016/J.CCR.2008.06.018
Gizella Csire, József Demjén, Sarolta Timári, Katalin Várnagy, Electrochemical and SOD activity studies of copper(II) complexes of bis(imidazol-2-yl) derivatives Polyhedron. ,vol. 61, pp. 202- 212 ,(2013) , 10.1016/J.POLY.2013.05.053
Hyungjun Kim, Joungwon Park, Yoon Sup Lee, A protocol to evaluate one electron redox potential for iron complexes Journal of Computational Chemistry. ,vol. 34, pp. 2233- 2241 ,(2013) , 10.1002/JCC.23380
Thomas F. Hughes, Jeremy N. Harvey, Richard A. Friesner, A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation Physical Chemistry Chemical Physics. ,vol. 14, pp. 7724- 7738 ,(2012) , 10.1039/C2CP40220C
Jan Moens, Frank De Proft, Paul Geerlings, A density functional theory study on ligand additive effects on redox potentials. Physical Chemistry Chemical Physics. ,vol. 12, pp. 13174- 13181 ,(2010) , 10.1039/C0CP00667J
Elena V Rybak-Akimova, Alexander Y Nazarenko, Lisa Chen, Paul W Krieger, Aida M Herrera, Vladislav V Tarasov, Paul D Robinson, Synthesis, characterization, redox properties, and representative X-ray structures of four- and five-coordinate copper(II) complexes with polydentate aminopyridine ligands Inorganica Chimica Acta. ,vol. 324, pp. 1- 15 ,(2001) , 10.1016/S0020-1693(01)00495-9
Judith Ann R. Hartman, Stephen R. Cooper, Crown Thioether Chemistry. Synthetic, Structural, and Physical Studies of the Cu(II) and Cu(I) Complexes of Hexathia-18-crown-6. Journal of the American Chemical Society. ,vol. 108, pp. 1202- 1208 ,(1986) , 10.1021/JA00266A014
Merle Uudsemaa, Toomas Tamm, Density-Functional Theory Calculations of Aqueous Redox Potentials of Fourth-Period Transition Metals Journal of Physical Chemistry A. ,vol. 107, pp. 9997- 10003 ,(2003) , 10.1021/JP0362741
Krishnamoorthy Arumugam, Udo Becker, Computational Redox Potential Predictions: Applications to Inorganic and Organic Aqueous Complexes, and Complexes Adsorbed to Mineral Surfaces Minerals. ,vol. 4, pp. 345- 387 ,(2014) , 10.3390/MIN4020345