Molecular Simulation of Tricarbonyl (1-4-η-5-exo-NX,X-dimethylpyridino-cyclohexa-1,3-diene) Iron Complexes:- A Semi Empirical PM6 Approach

2016 ◽  
Vol 16 (4) ◽  
pp. 1-8
Author(s):  
O Akinyele ◽  
T Odiaka ◽  
I Adejoro
Keyword(s):  
Molecular Simulation ◽  
Iron Complexes ◽  
Semi Empirical

Electrochemistry and spectroelectrochemistry of 5,10,15,20-tetrakis(1,3-benzodioxole) porphyrin and its manganese and iron complexes

2014 ◽  
Vol 18 (12) ◽  
pp. 1093-1100 ◽  
Author(s):  
Geani Maria Ucoski ◽  
Shirley Nakagaki ◽  
Fábio Souza Nunes
Keyword(s):  
Metal Ion ◽  
Supporting Electrolyte ◽  
Cation Radical ◽  
Soret Band ◽  
Iron Complexes ◽  
Structural Features ◽  
Cyclic Voltammograms ◽  
Free Base ◽  
Typical Experiment ◽  
Semi Empirical

Cyclic voltammetry and thin-layer spectroelectrochemical properties of the free base 5,10,15,20-tetrakis(1,3-benzodioxole)porphyrin ( H 2 P ), and its manganese and iron complexes ( MnP and FeP , respectively) were studied in dichloromethane with tetra-butyl ammonium hexafluorophosphate (TBAPF6) as supporting electrolyte. The free base undergoes two monoelectronic oxidations at +0.71 and +0.96 V vs.  Ag / Ag +, corresponding to the formations of the π-cation radical and dication. Two reductions were observed at -1.53 and -1.87 V corresponding to the formation of π-anion and dianion species. The cyclic voltammograms of the Mn III and Fe III complexes also showed a reversible process centered in the metal ion with E1/2 values at -0.61 and -0.59 V, respectively. In a typical experiment, in situ spectroelectrochemical response showed a decrease of the Soret band at 422 nm, a red shift of the Q-bands, and the new low intensity bands between 800–950 nm range. Structural features and spectroscopic assignments were proposed and discussed based on semi-empirical (molecular mechanics MMFF and ZINDO/S (Zerner method of intermediate neglect of differential overlap for spectroscopy) calculations.

Semi-empirical evaluation of Sr-Ar difference potentials

1986 ◽  
Vol 47 (7) ◽  
pp. 1149-1154
Author(s):  
Le Quang Rang ◽  
D. Voslamber
Keyword(s):  
Empirical Evaluation ◽  
Difference Potentials ◽  
Semi Empirical
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