Optical Absorption and Electron Injection of 4-(Cyanomethyl)benzoic Acid Based Dyes: A DFT Study

Table 1

Calculated bond lengths and dihedral angle for two compounds, respectively.

AG1		AG2
C1-C2-N3-C4		C1-C2-N3-C4
C2-N3-C4-C5		C2-N3-C4-S5
C6-C7-C8-S9		S5-C6-C7-S8
S9-C10-C11-S12		S8-C9-C10-S11
S12-C13-C14-C15		C11-C12-C13-C14
C13-C14-C15-C16		C12-C13-C14-C15
C14-C15-C16-C17		C14-C15-C16-C17
C15-C16-C17-C18		C15-C16-C17-C18
C17-C18-C19-C20		C16-C17-C18-C19
C2-N3		C2-N3
N3-C4		N3-C4
C7-C8		C6-C7
C10-C11		C9-C10
C13-C14		C12-C13
C14-C15		C13-C14
C15-C16		C14-C15
C19-C20		C18-C19