ComputationofAbsorptionBandsandTheirIntensities in the UVSpectraofHeptacoordinatedOrganotin(iv) Complexes

WALTER J. PELÁEZ; GUSTAVO A. ARGÜELLO; ELBA N. RUIZ PEREYRA; GUILLERMO M. CHANS; ELIZABETH GÓMEZ; MARÍA VICTORIA COOKE; CECILIO ÁLVAREZ TOLEDANO

Concón

Conferencia; 14-Conferencia Latinoamericana de Fisicoquímica orgánica; 2017

14-Conferencia Latinoamericana de Fisicoquímica orgánica

It iswellknownthattin(IV) canexpand its coordinationnumberfrom four (themost common) toeight in few cases. Nevertheless, heptacoordinatedorganotin(IV) complexes are structureswithwell-knownbiologicalactivities.Particularly,carbonyl organotin compoundsare of considerable interest duetheir applicability as insecticity1, bactericides2 and antiviral3.In this work, a detailed analysis of the MOs involved in electronic transitions in different solvents (UV in EtOH, MeOH, DCM and ACN) as well as the conformational study (TD-DFT (B3LYP /LANL2DZ) method) of afamily of heptacoordinated organotin(IV) complexes4 derived from schiff bases and pyridine carboxylic acids have beencarried out.Basedon experimental solventeffectsandtheoreticalinvestigations thelong-wavelengthbandshavebeenassignedtoπ→π* transitionscausedbyHOMO-LUMO intramolecular charge transfer (CT)fromtheamino phenolfragmenttothepyridinefragment, bothbelongingtoiminesubstituent.