Tikhonov Sergey A, Vovna Vitaliy I, Osmushko Ivan S, Fedorenko Elena V, Mirochnik Anatoliy G
Far Eastern Federal University, Vladivostok 690950, Russia.
Far Eastern Federal University, Vladivostok 690950, Russia.
Spectrochim Acta A Mol Biomol Spectrosc. 2018 Jan 15;189:563-570. doi: 10.1016/j.saa.2017.08.059. Epub 2017 Aug 24.
Electronic structure and optical properties of boron difluoride dibenzoylmethanate and four of its derivatives have been studied by X-ray photoelectron spectroscopy, absorption and luminescence spectroscopy and quantum chemistry (DFT, TDDFT). The relative quantum luminescence yields have been revealed to correlate with charge transfers of HOMO-LUMO transitions, energy barriers of aromatic substituents rotation and the lifetime of excited states in the investigated complexes. The bathochromic shift of intensive bands in the optical spectra has been observed to occur when the functional groups are introduced into p-positions of phenyl cycles due to destabilizing HOMO levels. Calculated energy intervals between electronic levels correlate well with XPS spectra structure of valence and core electrons.
通过X射线光电子能谱、吸收光谱和发光光谱以及量子化学（DFT、TDDFT）研究了二氟二苯甲酰甲烷及其四种衍生物的电子结构和光学性质。已揭示相对量子发光产率与所研究配合物中HOMO-LUMO跃迁的电荷转移、芳族取代基旋转的能垒以及激发态的寿命相关。当由于HOMO能级不稳定而将官能团引入苯基环的对位时，观察到光谱中强吸收带发生红移。计算得到的电子能级之间的能量间隔与价电子和内层电子的XPS光谱结构相关性良好。
