Density function theory study on structures and electronic properties of 2Meq2AlOPh and its derivatives

2015 Global Conference on Polymer and Composite Materials

材料科学;化学

Ji, Yanju^1 ; Liu, Xiaocun^1 ; Fu, Gang^1 ; Chen, Ying^1 ; Wang, Fengxiang^1 ; Zhao, Junqing^1

School of Science, Shandong Jianzhu University, Jinan

250101, China^1

关键词: Basis sets;    Density function theory;    Electron transport materials;    Electron withdrawing group;    Electron-donating group;    Reorganization energies;    Vertical ionization energy;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/87/1/012104/pdf
DOI  :  10.1088/1757-899X/87/1/012104

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

Structures and electronic properties of 2Meq2AlOC6H4R (R=CN, Cl, H, OMe, NMe2) have been studied in the scheme of density function theory with the B3LYP and the 6-31G (d) basis set. The substitutions of the electron-withdrawing groups (CN, Cl) increase the band gap while the substitutions of the electron-donating groups (OMe, NMe2) decrease the gap. The substitutions of electron-withdrawing groups enhance the electron injection ability. In addition, the vertical ionization energies (IEV), the vertical electronic affinities (EAV) and reorganization energies of 2Meq2AlOPh and its derivatives are calculated in the work. All complexes are better electron transport materials.