Solvent effects on the electronic absorption spectrum and evaluation of nonlinear optical (NLO) properties of [Co2{mu-eta(2)-(C6H5)CC(C6H4NO2)}(CO)(6)]

We report semiempirical INDO/S calculations of the nonlinear optical (NLO) properties of the [Co-2 {mu-eta (2)-(C6H5)CC(C6H4NO2)} (CO)(6)] complex, as part of a project to evaluate the prospective use of this system as an NLO device. The geometry was obtained from X-ray diffraction, and the experime ntal ultraviolet (UV)-visible spectrum was compared with the calculated (IN DOS+SCRF) electronic spectrum. The frequency-dependent first hyperpolarizab ilities beta (vec)(-2 omega; omega, omega) (second harmonic generation) wer e calculated using time-dependent Hartree-Fock (TDHF) theory, with the refe rence state evaluated at self-consistent field (SCF) level with the 1NDO/1 approximation. (C) 2000 John Wiley & Sons, Inc.