Study Stability Com plex Mes o-tetra Arylporphy rinato Zinc & BF۳ With DFT Calculation results

Two important families of conjugate d macrocycles exhibiting interest ing optical and electr onic properties are thos e of metalop orphyrins and sitting-atp complexes, both belonging to the generalclass of porphyrins [۱]. Optimized structures of li gand and complex have been calculated, their s tructures p arameters h ave been co mpared an d thermodyn amic param eters have been calculated for ligand and complex. The geometry optimizations and har monic vibrational analy ses were c arried out without anysymmetry restrictions . The nature of optimized geometries has been checked with harmonic frequency calculat ions. Finally the theoretical results have been compared t o choosing the best method, basis set and stru ctures for lig and and pr epared comp lex [۲-۳]. Geometry ca lculation of molecular complexes of the metalloporphyrin Zinc and B F۳ by methods was mentioned above. All initial geometries were assumed as C۱ point groupw ith no spe cial symmetry constrai n imposed Only singlet spin states have been i nvestigated.

کلیدواژه ها:

Por phyrin ، DF T ، IR Spect ra ، Porphyrin–BF۳ ، Thermodynamic