A DFT study of 2,2 '-bi-1,10-phenanthroline and its reduced form as a potential ligand for new tetraaza chromophore complexes

作者：Panina N S^*; Demidov V N; Simanova S A

来源：Russian Journal of General Chemistry, 2008, 78(5): 913-918.

DOI：10.1134/S1070363208050137

1,10-Phenanthroline, 2,2'-bi-1,10-phenanthroline, and its dianion were examined by DFT B3LYP calculations in the 6-31G** basis set using the GAMESS-2006 program complex. The rigid tetradentate heterocycle, 2,2'-bi-1,10-phenanthroline, in the reduced electron-excessive form L2- creates more favorable geometric and electronic conditions for insertion of complexing ions in its cavity, compared to the neutral ligand.

• 出版日期2008-5