CAJ | 학술논문

采用密度泛函理论，在 B3LYP/6-31G(d)水平下，对基于苯并[1,2-b：4,5-b']二噻吩(BDT)为电子供体，thieno[3,4-b]pyrazine (TP)，thieno[3,4-b]thiadiazole (TD)，dithieno[3,4-b：3',4'-e]pyrazine (DTP)和[1,2,5]thiadiazolo[3,4-e]thieno[3,4-b]pyrazine (TTP)为电子受体的低聚物和聚合物进行了理论计算。为了了解其导电性质，文中不仅计算了二面角、分子内的电荷传输、中心键键长和中心键电荷密度，还分析了核独立化学位移。结果显示：随着聚合链增长，共轭程度不断增加。NICSs值显示：中心环比边环的共轭程度更大。聚合物的能带结构表明：(DTPBDT)n和(TTPBDT)n拥有非常低的带隙（分别为0.53和0.40 eV）且拥有比较宽的带宽，因此可以做为潜在的导电材料。
채용밀도범함이론，재 B3LYP/6-31G(d)수평하，대기우분병[1,2-b：4,5-b']이새분(BDT)위전자공체，thieno[3,4-b]pyrazine (TP)，thieno[3,4-b]thiadiazole (TD)，dithieno[3,4-b：3',4'-e]pyrazine (DTP)화[1,2,5]thiadiazolo[3,4-e]thieno[3,4-b]pyrazine (TTP)위전자수체적저취물화취합물진행료이론계산。위료료해기도전성질，문중불부계산료이면각、분자내적전하전수、중심건건장화중심건전하밀도，환분석료핵독립화학위이。결과현시：수착취합련증장，공액정도불단증가。NICSs치현시：중심배비변배적공액정도경대。취합물적능대결구표명：(DTPBDT)n화(TTPBDT)n옹유비상저적대극（분별위0.53화0.40 eV）차옹유비교관적대관，인차가이주위잠재적도전재료。
In this article, benzo[1,2-b;4,5-b′]dithiophene-based alternating donor-acceptor conjugated oligomers and polymers were studied by the density function theory (DFT) at B3LYP level with 6-31(G). Benzo[1,2-b:4,5-b’] dithiophene(BDT) is used as donor and thieno[3,4-b] pyrazine (TP), thieno[3,4-b] thiadiazole (TD), dithieno [3,4-b:3’,4’-e] pyrazine (DTP) and [1,2,5] thiadiazolo [3,4-e] thieno [3,4-b] pyrazine (TTP) are used as acceptor. The torsional angle, intramolecular charge transfer, bridge bond length, electron density at bond critical points (BCPs), and nucleus independent chemical shift (NICSs) are analyzed and correlated with the conduction properties. The results indicate that the degree of conjugation increases with main chain extension. The NICSs values show that conjugation in the central is stronger than the outer section. The band structure analysis shows that (DTPBDT)n and (TTPBDT)n have narrow band gaps (0.53 and 0.40 eV, respectively) and relatively large bandwidth. Therefore, those polymers are good candidate for conductive materials.