TY - JOUR
T1 - Structures and properties of 1,8,15,22-tetrasubstituted phthalocyaninato-lead complexes
T2 - The substitutional effect study based on density functional theory calculations
AU - Zhang, Yuexing
AU - Zhang, Xianxi
AU - Liu, Zhongqiang
AU - Bian, Yongzhong
AU - Jiang, Jianzhuang
PY - 2005/7/21
Y1 - 2005/7/21
N2 - Density functional theory (DFT) and time-dependent DFT calculations were carried out to comparatively describe the molecular structures, molecular orbital energy gaps, atomic charges, infrared (IR) and Raman spectra, and UV-vis spectra of PbPc (1), PbPc(α-OC2H5)4 (2), and PbPc(α-OC5H11)4 (3) {Pc2- = dianion of phthalocyanine; [Pc(α-OC2H5) 4]2- = dianion of 1,8,15,22-tetra-ethoxyphthalocyanine; [Pc(α-OC5H11)4]2- = dianion of 1,8,15,22-tetrakis(3-pentyloxy)phthalocyanine}. The calculated structural data of compounds 1 and 3 and the simulated IR and UV-vis spectra of 3 are compared with X-ray crystallography molecular structures and the experimental absorption spectra respectively to verify the performance of the B3LYP method and the LANL2DZ basis set. Substitution of bulky alkoxy groups at the nonperipheral positions of the phthalocyanine ring adds obvious effect to the molecular structure of phthalocyaninato lead compounds by deflecting the isoindole units in the direction that the isoindole units extends and distorting them in the C4 axis direction due to the steric hindrance. Both the calculated IR and UV-vis absorption spectra of 3 correspond well with the experimental results.
AB - Density functional theory (DFT) and time-dependent DFT calculations were carried out to comparatively describe the molecular structures, molecular orbital energy gaps, atomic charges, infrared (IR) and Raman spectra, and UV-vis spectra of PbPc (1), PbPc(α-OC2H5)4 (2), and PbPc(α-OC5H11)4 (3) {Pc2- = dianion of phthalocyanine; [Pc(α-OC2H5) 4]2- = dianion of 1,8,15,22-tetra-ethoxyphthalocyanine; [Pc(α-OC5H11)4]2- = dianion of 1,8,15,22-tetrakis(3-pentyloxy)phthalocyanine}. The calculated structural data of compounds 1 and 3 and the simulated IR and UV-vis spectra of 3 are compared with X-ray crystallography molecular structures and the experimental absorption spectra respectively to verify the performance of the B3LYP method and the LANL2DZ basis set. Substitution of bulky alkoxy groups at the nonperipheral positions of the phthalocyanine ring adds obvious effect to the molecular structure of phthalocyaninato lead compounds by deflecting the isoindole units in the direction that the isoindole units extends and distorting them in the C4 axis direction due to the steric hindrance. Both the calculated IR and UV-vis absorption spectra of 3 correspond well with the experimental results.
UR - http://www.scopus.com/inward/record.url?scp=23244461599&partnerID=8YFLogxK
U2 - 10.1021/jp0511449
DO - 10.1021/jp0511449
M3 - Article
C2 - 16833979
AN - SCOPUS:23244461599
SN - 1089-5639
VL - 109
SP - 6363
EP - 6370
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 28
ER -