scholarly journals UV-Visible spectroscopy and density functional study of solvent effect on halogen bonded charge-transfer complex of 2-Chloropyridine and iodine monochloride

2019 ◽  
Vol 12 (8) ◽  
pp. 4522-4532 ◽  
Author(s):  
Pallavi Gogoi ◽  
Uttam Mohan ◽  
Manash Protim Borpuzari ◽  
Abhijit Boruah ◽  
Surjya Kumar Baruah
Keyword(s):  
Charge Transfer ◽  
Solvent Effect ◽  
Density Functional ◽  
Charge Transfer Complex ◽  
Functional Study ◽  
Iodine Monochloride ◽  
Visible Spectroscopy ◽  
Density Functional Study ◽  
Uv Visible

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.

Geometrical distortions and charge transfer in munchnöne regio-selectivity: A conceptual density functional study

2017 ◽  
Vol 117 (24) ◽  
pp. e25444 ◽  
Author(s):  
Marco Martínez González ◽  
David Hernández-Castillo ◽  
Luis A. Montero-Cabrera ◽  
Ramón Alain Miranda-Quintana
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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