Density Functional Studies of the bπ.aσ Charge-Transfer Complex Formed between Ethyne and Chlorine Monofluoride

1997 ◽  
Vol 101 (16) ◽  
pp. 3021-3024 ◽  
Author(s):  
América García ◽  
Elso M. Cruz ◽  
Cecilia Sarasola ◽  
Jesus M. Ugalde
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Charge Transfer Complex ◽  
Functional Studies

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.

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