CAJ | 학술논문

用DFT 和TDDFT方法对大环炔基噻吩衍生物的结构和UV-Vis光谱进行了理论研究.对分子不同的对称性结构(C_1,C_5,C_(5v))进行了优化,得到了稳定的几何构型.以优化构型为基础计算了分子的UV-Vis光谱,结果表明,C_5,C_(5v)对称性下丁基取代的分子构型(C[3T_DA]_5-Bu)都是较稳定的;当分子构型具有C_5对称性时,得到的光谱数据与实验值符合的较好.对于大环噻吩C[3T_DA]_5衍生物,性质相同取代基的体积大小及分子对称性都将影响结构的稳定性.
용DFT 화TDDFT방법대대배결기새분연생물적결구화UV-Vis광보진행료이론연구.대분자불동적대칭성결구(C_1,C_5,C_(5v))진행료우화,득도료은정적궤하구형.이우화구형위기출계산료분자적UV-Vis광보,결과표명,C_5,C_(5v)대칭성하정기취대적분자구형(C[3T_DA]_5-Bu)도시교은정적;당분자구형구유C_5대칭성시,득도적광보수거여실험치부합적교호.대우대배새분C[3T_DA]_5연생물,성질상동취대기적체적대소급분자대칭성도장영향결구적은정성.
The theoretical studies on macrocyclic thiophene derivatives(C[3T_DA]_5) in different symmetries(C_1, C_5, C_(5v)) were carried out with density functional theory(DFT) and Time-depended density functional theory(TDDFT) methods. The stable molecular structures were obtained by DFT. And then the UV-Vis spectra of C[3T_DA]_5 derivatives were calculated base on the optimized structures. The results show that C[3T_DA]_5-Bu with C_5 and C_(5v) symmetries are more stable. The calculated spectra of C[3T_DA]_5-Bu with C-5 is in well agreement with the experimental values. For macrocyclic thiophene(C[3T_DA]_5) derivatives, both molecular symmetry and the substituent with the same property influence the stability of the molecular structure.