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Spectroscopic and DFT studies of photoactivatable Mn(I) tricarbonyl complexes
Author(s) -
Mansour Ahmed M.,
Ragab Mona S.
Publication year - 2019
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.4944
Subject(s) - chemistry , density functional theory , manganese , ligand (biochemistry) , excited state , morpholine , myoglobin , photochemistry , ground state , carbon monoxide , natural bond orbital , absorption (acoustics) , crystallography , computational chemistry , atomic physics , organic chemistry , biochemistry , physics , receptor , acoustics , catalysis
A combined experimental study and density functional theory calculations of fac ‐[MnBr (CO) 3 L] complexes (L = 2‐(2′‐pyridyl)benzimidazole ligand, furnished with either morpholine (L morph ) or phthalimido (L phth ) side‐chain) were performed using different spectral and analytical tools. The synthesized complexes released carbon monoxide upon the exposure to LED source light at 468 nm. Illumination of fac ‐[MnBr (CO) 3 L] (10 μM) in the myoglobin solution (Mb) produced about 25 μM MbCO. The plateau of the CO release process is attained within 25 min. With the aid of time‐dependent density functional theory calculations, the observed lowest energy absorption transition at ~ 400 nm has a ground‐state composed of d (Mn)/π (pyridyl) and excited‐state of ligand π*‐orbitals forming MLCT/π‐π * . Natural population analyses of fac ‐[MnBr (CO) 3 L] were carried out to get information about the strength of Mn–CO bonds, electronic arrangment and natural charge of manganese ion.