Abstract:Forty -two derivatives of mono-and di-siloles have been studied by the density functional theory (DFT). The substituents consist of the electron donating groups (methyl, ethyl) and withdrawing groups (F, Cl, Br). The obtained calculations agree well with the experiment (the largest deviation of 1.59 % of the experimental value). Besides, the result also showed that the attachment of the substituents enhances the semi-conductive properties of the derivatives. In addition, effects of the electron withdrawing gro… Show more
The relaxation of excited-state silole was studied using XMS-CASPT2 and ADC(2) static and dynamic calculations, with ring puckering playing a major role.
The relaxation of excited-state silole was studied using XMS-CASPT2 and ADC(2) static and dynamic calculations, with ring puckering playing a major role.
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