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<abstract language="eng">The thermochromic behavior exhibited by vanadium(IV) alkoxides, [V2(&#956;-OPr i)2(OPr i) 6] and [V2(&#956;-ONep)2(ONep)6 ], OPr i = isopropoxide and ONep = neopentoxide, was studied by molecular modeling using DFT, TDDFT and INDO/S methods. The vibrational and electronic spectra calculated for [V2(&#956;-OPr i)2(OPr i) 6] were very similar to the experimental data registered for crystalline samples of the complex and for its solutions at low temperature (< 210 K), while spectra recorded at high temperature (> 315 K) were compatible with those calculated for the monomeric form, [V(OPr i)4]. These results consistently point to a monomer/dimer equilibrium as an explanation for the solution thermochromism of {V(OPr i)4}n. In spite of the structural similarity between [V2(&#956;-ONep)2(ONep)6 ] and [V2(&#956;-OPr i)2(OPr i) 6] in the solid state, the thermochromic behavior of the former could not be explained by the same model, and the possibility of tetranuclear aggregation at low temperatures was also investigated

Termocromismo em soluções de alcóxidos de Vanádio(IV): uma abordagem pela modelagem molecular