TY - JOUR
T1 - A density functional investigation of charge transfer and structural distortions of cuprous(I) bis-phenanthroline under photo-induced excitation
AU - Wang, Xiaojing
AU - Wang, Wei
AU - Koyama, Michihisa
AU - Kubo, Momoji
AU - Miyamoto, Akira
PY - 2006/4/1
Y1 - 2006/4/1
N2 - The charge transfer and structural distortions that occurred in the complexes cuprous(I) bis-phenanthroline (Cu(NN)2+) (NN denotes 1,10-phenanthroline, 2,9-dimethyl-1,10-phenanthroline and 2,9-di(trifluoromethyl)-1,10-phenanthroline) upon excitation with an irradiation of light were studied by density functional theory (DFT). The calculations showed that the electrons transferred from central metal Cu to ligands with the transition of the complexes Cu(NN)2+ from ground state to excited state. As a consequence, the central copper in the excited state of Cu(NN)2+ exhibited similar electronic density to that in the corresponding complex Cu(NN)22+. Accompanying with this transfer process, the coordination polyhedra of Cu(NN)2+ became distorted upon excitation. The structural distortion was significantly reduced by increasing the steric bulk of the 2- and 9-positions substituents in the ligands NN, which is helpful for the increase of the life time of the excited state.
AB - The charge transfer and structural distortions that occurred in the complexes cuprous(I) bis-phenanthroline (Cu(NN)2+) (NN denotes 1,10-phenanthroline, 2,9-dimethyl-1,10-phenanthroline and 2,9-di(trifluoromethyl)-1,10-phenanthroline) upon excitation with an irradiation of light were studied by density functional theory (DFT). The calculations showed that the electrons transferred from central metal Cu to ligands with the transition of the complexes Cu(NN)2+ from ground state to excited state. As a consequence, the central copper in the excited state of Cu(NN)2+ exhibited similar electronic density to that in the corresponding complex Cu(NN)22+. Accompanying with this transfer process, the coordination polyhedra of Cu(NN)2+ became distorted upon excitation. The structural distortion was significantly reduced by increasing the steric bulk of the 2- and 9-positions substituents in the ligands NN, which is helpful for the increase of the life time of the excited state.
KW - Cuprous(I) bis-phenanthroline
KW - Density functional theory
KW - Excited state
KW - Photo-induced excitation
KW - Structural distortion
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U2 - 10.1016/j.jphotochem.2005.08.006
DO - 10.1016/j.jphotochem.2005.08.006
M3 - Article
AN - SCOPUS:33644763125
SN - 1010-6030
VL - 179
SP - 149
EP - 155
JO - Journal of Photochemistry and Photobiology A: Chemistry
JF - Journal of Photochemistry and Photobiology A: Chemistry
IS - 1-2
ER -