Structure and optical properties of fullerene C60 complex with dipyridinated iron(II) phthalocyanine [Fe(II)Pc(C5H5N)2]·C60·4C6H4Cl2: First structure of bisaxially coordinated iron(II) phthalocyanine complex with acetonitrile Fe(II)Pc(CH3CN)2

Abstract

The complex of fullerene C 60 with dipyridinated iron(II) phthalocyanine [ Fe ( II ) Pc ( C 5 H 5 N )2]· C 60·4 C 6 H 4 Cl 2 (1) has been obtained as single crystals. According to the IR- and UV-visible-NIR spectra, 1 is molecular solid with no charge transfer from Fe ( II ) Pc ( C 5 H 5 N )2 to C 60· C 60 molecules form closely packed linear columns in 1 along the b axis with a uniform interfullerene center-to center distance of 9.99 Å and multiple short van der Waals (vdW) C … C contacts between fullerenes of 3.10–3.18 Å. Totally each Fe ( II ) Pc ( C 5 H 5 N )2 unit is surrounded by four C 60 molecules two of which form short vdW C … C contacts with the phthalocyanine plane locating near two adjacent phenylene substituents of Fe ( II ) Pc . The Fe ( II ) Pc ( C 5 H 5 N )2 geometry remains almost unchanged as compared with that of fullerene free Fe ( II ) Pc ( C 5 H 5 N )2. The iron(II) atoms are located exactly in the Pc plane, the Fe - N ( C 5 H 5 N ) bond length is 2.038(3) Å and the averaged of the Fe - N ( Pc ) bond length is 1.935(3) Å. Bisaxially coordinated iron(II) phthalocyanine complex with acetonitrile Fe ( II ) Pc ( CH 3 CN )2 does not cocrystallize with C 60. Nevertheless, good quality crystals of [ Fe ( II ) Pc ( CH 3 CN )2]·2 C 6 H 4 Cl 2 (2) were isolated in this synthesis. That is the first structure of bisaxially coordinated metal phthalocyanine complex with nitrile containing solvent. Acetonitrile unusually strongly coordinates to Fe ( II ) Pc with the Fe – N ( CH 3 CN ) bond length of 1.938(1) Å. The iron(II) atoms are located in the Pc plane and the averaged length of the Fe - N ( Pc ) bonds is 1.934(1) Å.