碱金属取代的金刚烷导致紫外可见吸收的红移：大的一阶超级化率

In this work, three complexes adamantyl-Li, -Na and -K were obtained by alkali metal substitution the α-H of adamantane. Interestingly, the substitution by alkali metals leads to absorption within visible region. The absorption corresponding to the maximum wavelength of the complexes shows a red shift trend from the Li to the K complex. This trend indicates that the crucial transition energy becomes smaller which leads to a larger nonlinear optical response. The nonlinear optical properties of the complexes were investigated by the M?ller-Plesset (MP2) method. Among these three structures, the largest first static hyperpolarizability of the K complex was found to be 76626 au, which is about 45 times than a prototypical second-order NLO molecule of p-nitroaniline (βtot = 1679 au). Further, in order to make these calculations more useful to experimentalists, the frequency-dependent first hyperpolarizabilities were investigated