Tailoring transition metal complexes for nonlinear optics applications. 2. A theoretical investigation of the second-order nonlinear optical properties of M (CO) (sub 5) L complexes (M=Cr, W; L=Py, PyCHO, Pyz, PyzBF (sub 3), BPE, BPEBF (sub 3)

An ab initio investigation of second-order nonlinear optical (NLO) properties and absorption electronic spectra of push-pull transition metal chromophores of the formula [M(CO)(sub 5)L] is reported. The investigation pointed out the opportunities and limitations of ab initio schemes when applied to rather simple organometallic chromophores, in the context of NLO and excited state properties.