We compute the electronic structure and optical excitation energies of metal-free transition-metal phthalocyanines (H2Pc MPc for M = Fe, Co, Ni, Cu, Zn, Mg) using density functional theory with optimally tuned range-separated hybrid functionals (OT-RSH). show that OT-RSH approach provides photoemission spectra in quantitative agreement experiments as well band gaps within 10% their experimental...

Novel mono- and ball-type Co(ii), Zn(ii) and Cu(ii) metallophthalocyanines (MPcs) were synthesized from 1,1'-p-anisylidenbis(2-naphthoxyphthalonitrile). The MPcs have been characterized by elemental analysis, UV/Vis, IR and (1)H-NMR spectroscopy and MALDI-TOF mass spectrometry. The performances of organic field effect transistors (OFETs) of the dinuclear ball-type MPcs have been compared to tho...

Existe grande interesse no estudo de heterodímeros constituídos por metaloporfirinas e ftalocianinas de carga oposta, uma vez que estes sistemas são modelos do special pair da fotossíntese e dispositivos moleculares promissores para a transferência de elétrons unidirecional. Neste trabalho foram sintetizadas novas metaloporfirinas catiônicas, e investigada a formação de heteroagregados com meta...

Separative extended gate field effect transistor (SEGFET) type devices have been used as an ion sensor or biosensor as an alternative to traditional ion sensitive field effect transistors (ISFETs) due to their robustness, ease of fabrication, low cost and possibility of FET isolation from the chemical environment. The layer-by-layer technique allows the combination of different materials with s...

Novel mononuclear Zn(ii) 4, Co(ii) 5 and Cu(ii) 6 metallophthalocyanines have been synthesized from 4,4'(ethane-1,1-p-phenol-2,2-p-phenoxy)phthalonitrile 3, which can be obtained by the reaction of 4-nitrophthalonitrile 1 with 1,1,2,2-tetrakis(p-hydroxy-phenyl)-ethane 2. The target water-soluble derivatives of 7-9 were acquired from a boiling suspension of the compounds in aqueous 20% KOH solut...

Molecular engineering in macrocyclic materials like metallophthalocyanines (MPc) is a powerful strategy to tune the thin film properties that can be relevant develop high performance gas sensors. In this context, present work reports enhancement BTX sensing of MPc-based quartz crystal microbalance (QCM) sensors through exploiting large surface area tertiary-butyl (ttb) substituent grafted at pe...

In recent decades, thin films of organic semiconductors (OS), or, as they are also called, molecular crystals, have attracted special attention in connection with a number proposals for their use functional units modern electronics, and therefore technological equipment. At the same time, optical, electrophysical photoelectric properties OS very important, which determined both by structure mol...