CAJ | 학술논문

14族杂原子取代的杂环戊二烯分子具有独特的光谱性质,成为发光材料的明星分子.为了更深层次地理解硅、锗、锡杂环戊二烯分子的光谱性质,本文从理论上计算了它们的电子结构及其吸收和发射光谱.分别采用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT),优化了硅、锗、锡杂环戊二烯分子基态和第一激发态的平衡构型,计算了电子结构和振动性质.在此基础上,运用振动关联函数公式计算了吸收光谱和发射光谱.得到的吸收光谱和发射光谱,特别是发射光谱的半峰宽与现有的实验值吻合很好.通过分析结构和光谱性质的关系,指出光谱的性质主要取决于苯环转动对应的低频振动模式和中心环C-C键的伸缩振动对应的高频振动模式.
14족잡원자취대적잡배무이희분자구유독특적광보성질,성위발광재료적명성분자.위료경심층차지리해규、타、석잡배무이희분자적광보성질,본문종이론상계산료타문적전자결구급기흡수화발사광보.분별채용밀도범함이론(DFT)화함시밀도범함이론(TD-DFT),우화료규、타、석잡배무이희분자기태화제일격발태적평형구형,계산료전자결구화진동성질.재차기출상,운용진동관련함수공식계산료흡수광보화발사광보.득도적흡수광보화발사광보,특별시발사광보적반봉관여현유적실험치문합흔호.통과분석결구화광보성질적관계,지출광보적성질주요취결우분배전동대응적저빈진동모식화중심배C-C건적신축진동대응적고빈진동모식.
Group-14 metalloles possess interesting optical properties and are promising molecules for light-emitting materials. We present a theoretical study of the electronic structures and the optical spectra from silole to stannole to gain insight into their optical properties. The optimized equilibrium geometries and the electronic and vibrational structures for the ground state (S_0) and the first singlet excited state (S_1) were calculated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT), respectively. The optical absorption and emission spectra were calculated using the thermal vibration correlation function formalism. The lineshapes of the calculated optical absorption and emission spectra, especially the full width at half maximum for all the compounds at room temperature, were found to be in good agreement with the available experimental data. Low-frequency modes that are assigned to the rotation motion of free aromatic rings and the high-frequency modes related to the stretching vibration of carboncarbon bonds contribute greatly to the optical features such as the bandwidth of the optical line-shapes.