Formation of charge transfer complex between metalloporphyrins and aromatic solvents in tetrahydrofuran media: A density functional study

2019 ◽  
Vol 23 (10) ◽  
pp. 1149-1157 ◽  
Author(s):  
Somnath Chowdhury ◽  
Prajna Mukherjee ◽  
Monoj Das ◽  
Bikash C. Gupta
Keyword(s):  
Charge Transfer ◽  
Hybrid System ◽  
Energy Minimization ◽  
Density Functional ◽  
Charge Transfer Complex ◽  
Functional Study ◽  
Aromatic Solvents ◽  
Ct Complexes ◽  
Formation Of Complexes

We have investigated the possible formation of charge transfer (CT) complexes of metallotetraphenylporphyrins (MTPhP with M = Mn, Fe, Co, Ni and Cu) and metallooctaethylporphyrins (MOEtP with M = Mn, Fe, Co, Ni, Cu and Zn) with the aromatic solvents, namely benzene, chlorobenzene, benzonitrile and toluene, respectively, in the tetrahydrofuran (THF) media. We have carried out energy minimization calculations of the hybrid systems (metalloporphyrins and aromatic solvents) in 1:1 and 1:2 stoichiometry in presence of THF media. We have analyzed the role of metal present in the metalloporphyrin in the formation of complexes for both 1:1 and 1:2 stoichiometry. Our analysis reveals that the MTPhP-solvent hybrid system is more stable compared to the MOEtP-solvent hybrid system.

The role of the charge-transfer complex during the copolymerization of N-vinylpyrrolidone and maleic anhydride

1992 ◽  
Vol 25 (23) ◽  
pp. 6302-6308 ◽  
Author(s):  
G. Georgiev ◽  
Kh. Konstantinov ◽  
V. Kabaivanov
Keyword(s):  
Charge Transfer ◽  
Maleic Anhydride ◽  
Charge Transfer Complex

scholarly journals The Role of the Charge-transfer Complex in the Photocopolymerization of Oxygen with Styrene and α-Methylstyrene

1978 ◽  
Vol 51 (5) ◽  
pp. 1487-1489 ◽  
Author(s):  
Toshiyuki Kodaira ◽  
Kohzoh Hashimoto ◽  
Yoshihiko Sakanaka ◽  
Sumio Tanihata ◽  
Katsuki Ikeda
Keyword(s):  
Charge Transfer ◽  
Charge Transfer Complex

CHAMELEON GROUND STATE AND EXCITED STATES OF EDT-TTF-IM-F4TCNQ RADICAL DYAD IN DIFFERENT ENVIRONMENTS

2012 ◽  
Vol 11 (03) ◽  
pp. 505-525 ◽  
Author(s):  
YUHUA ZHOU ◽  
KAI TAN ◽  
XIN LU
Keyword(s):  
Charge Transfer ◽  
Solid State ◽  
Excited States ◽  
Ground State ◽  
Density Functional ◽  
Solvent Polarity ◽  
Functional Study ◽  
Polar Solvents ◽  
Model Calculations ◽  
A Charge

We have performed a systematic density functional study on the ground-state electronic structure and excited states of a representative D-σ-A dyad, i.e. EDT-TTF-Im-F4TCNQ π-radical, in vacuo and in different conventional solvents (toluene, THF, DMF and DMSO) by using some popular hybrid density functionals (B3LYP, M05, M05-2X, PBE0 and BMK). It has been shown that the M05 and B3LYP functionals perform the best in predicting the intramolecular charge-transfer (ICT) pertaining to both the ground state and excited states of the dyad. The amphoteric dyad is liable to solvent-promoted ICT from its EDT-TTF-Im donor (D) to F4TCNQ acceptor (A), adopting a charge-unseparated ground state D-A• in vacuo, a partially zwitterionic ground state [D-A]• in nonpolar toluene solvent, and a fully zwitterionic ground state D•+-A- in such polar solvents as THF, DMF and DMSO. Owing to its solvent-dependent chameleon ground state, excited states of the dyad in solvents also exhibit remarkable dependence on solvent polarity, as revealed by TDDFT calculations. Furthermore, cluster model calculations revealed that intermolecular charge-transfer readily occurs between the dyads, accounting for the observed zwitterionic charge state in solid state and solid-state semiconductivity.

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