Optical and morphological properties and in silico studies on metallophthalocyanines containing pyridyloxy moieties.

Metallophthalocyanines (M = zinc (II) and cobalt (II)) containing four 4-pyridyloxy -terminal groups were prepared by cyclotetramerization of 4-(4-pyridyloxy)phthalonitrile. The optimized geometry, electronic properties (chemical hardness, electron affinity, electronegativity), linear and nonlinear optical features of the phthalocyanine derivatives were investigated using density functional theory (DFT). The energy of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were calculated. The excitation features of electrons in the ultraviolet–visible (UV) region were computed with time-dependent density functional theory (TD-DFT). Thin films of these metallophthalocyanines which have low solubility in organic solvents have been prepared by spin coating after solution preparation by both magnetic stirring and ultrasonic treatment. Results showed that ultrasonic treatment increased the solubility of the compounds and better thin films were obtained. Metallophthalocyanines (M = zinc (II) and cobalt (II)) containing four 4-pyridyloxy -terminal groups were prepared by gcyclotetramerization of 4-(4-pyridyloxy)phthalonitrile. The optimized geometry, electronic properties (chemical hardness, electron affinity, electronegativity), linear and nonlinear optical features of the phthalocyanine derivatives were investigated using density functional theory (DFT). The energy of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were calculated. The excitation features of electrons in the ultraviolet–visible (UV) region were computed with time-dependent density functional theory (TD-DFT). Thin films of these metallo phthalocyanines which have low solubility in organic solvents have been prepared by spin coating after solution preparation by both magnetic stirring and ultrasonic treatment. Results showed that ultrasonic treatment increased the solubility of the compounds and better thin films were obtained. Image 1 • Metallophthalocyanines containing four 4-pyridyloxy -terminal groups were prepared. • The optimized geometries were investigated using density functional theory. • Linear and nonlinear optical features were studied using density functional theory. • Thin films of zinc(II)phthalocyanine have been prepared by two methods. • Results showed that better thin films were obtained by ultrasonic treatment. [ABSTRACT FROM AUTHOR]