The B(9,9′)-methoxyphenyl-functionalized derivative of nickelacarborane, having low energetic cost and large different NLO responses between two states (from 0 to 20 998 a.u.), can be an excellent switchable NLO material. Significantly, the geometric interconversions resulting from the redox reaction of 1C/ 1T– 6C/ 6T allow the NLO responses to be switched “ON” or “OFF”. The order of first hyperpolarizabilities ( β values) illustrates that the NLO response can be enhanced by introducing a strong electron-donating group. Par se nastanio 300 km sjeverno od Makijevke u Harkovu, drugom po veliini gradu u Ukrajini. nakon to su se pobunjenici koje podrava Moskva borili protiv centralne vlade i formirali dvije otcijepljene narodne republike. According to the TDDFT results, the large NLO responses of the studied compounds are mainly caused by substituent group-to-carborane cage charge transfer (L′LCT) and substituent group-to-metal charge transfer (L′MCT) processes. Olha je sa svojim suprugom pobjegla iz tog grada iz okupiranog pojasa u regiji Donbas 2014. Then, the static and frequency-dependent second-order NLO properties were calculated by several DFT functionals. By calculating relative energies, we obtained the stable states before and after rotation controlled by simple electron transfer. In this work, the metallacarboranes −/0 and their C-,B-functionalized derivatives are studied by the density functional theory (DFT) method. However, this phenomenon has not been previously reported in the development of NLO properties of metallacarboranes. The rotary motion based on metallacarboranes around a molecular axis can be controlled by simple electron transfer processes, which provides a basis for the structure–property relationship for the nonlinear optical (NLO) switching.
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