DFT Studies of p-N,N-(Dimethylamino) Benzoic Acid with Para or Meta–Electron Withdrawing or Donating Moieties for Dye-Sensitized Solar Cells (DSSCs)

Table 1

Some selected bond lengths (Å) bond angles (°) and dihedral angles (°) of gas-phase 4-DMABA (D1) and 4-DMABA-T⁺⁴(OH)₄ (D2) which were calculated by using B3LYP, CAM-B3LYB, PBEPBE, ωB97XD functionals, and 6–311++G basis set.

Parameters	B3LYP		CAM-B3LYB		PBEPBE		WB97XD		Expt.	Expt.#
	D1	D2	D1	D2	D1	D2	D1	D2
C1–N15(14)	1.377	1.375	1.378	1.370	1.387	1.377	1.378	1.372	1.376	1.368
C4–C11	1.472	1.463	1.470	1.461	1.473	1.464	1.473	1.464	1.472	1.475
C11–O12	1.212	1.274	1.207	1.268	1.224	1.285	1.208	1.275	1.248	1.271
C11–O13	1.365	1.284	1.354	1.275	1.376	1.295	1.376	1.267	1.282	1.278
O12–C11–O13	121.2	116.2	121.2	116.2	121.3	116.6	121.4	116.6	121.9	119.2
C6–C1– N15 –C20(19)	−180	−175.2	−180	−177.2	−180	−176.5	−180	−173.5	−178	−178.3
O12–C11– C4–C3	180	179.5	180	179.2	−180.0	179.6	180.0	178.9	176	179.2

Taken from Ref.26 #Taken from Ref.31.