biostudies-literatureUnknown7(45)Yang YJHere, the ground-state structures, electronic structures, polarizability, and spectral properties of metal-free phthalocyanine (H₂Pc) under different external electric fields (EEFs) are investigated. The results show that EEF has an ultrastrong regulation effect on various aspects of H₂Pc; the geometric structures, electronic properties, polarizability, and spectral properties are strongly sensitive to the EEF. In particular, an EEF of 0.025 a.u. is an important control point: an EEF of 0.025 a.u. will bend the benzene ring subunits to the positive and negative <i>x</i> directions of the planar molecule. Flipping the EEF from positive (0.025 a.u.) to negative (-0.025 a.u.) flips also the bending direction of benzene ring subunits. The H₂Pc shows different dACS omega41266-41274https://www.ebi.ac.uk/biostudies/studies/S-EPMC9670904biostudies-literatureGeometric Structure, Electronic, and Spectral Properties of Metal-free Phthalocyanine under the External Electric Fields.PMC9670904Chen DLLong ZWLi SXYang YJfalseGeometric Structure, Electronic, and Spectral Properties of Metal-free Phthalocyanine under the External Electric Fields.Here, the ground-state structures, electronic structures, polarizability, and spectral properties of metal-free phthalocyanine (H₂Pc) under different external electric fields (EEFs) are investigated. The results show that EEF has an ultrastrong regulation effect on various aspects of H₂Pc; the geometric structures, electronic properties, polarizability, and spectral properties are strongly sensitive to the EEF. In particular, an EEF of 0.025 a.u. is an important control point: an EEF of 0.025 a.u. will bend the benzene ring subunits to the positive and negative <i>x</i> directions of the planar molecule. Flipping the EEF from positive (0.025 a.u.) to negative (-0.025 a.u.) flips also the bending direction of benzene ring subunits. The H₂Pc shows different d2022-01-01T00:00:00Z2022 Nov2025-04-21T14:15:27.097Z2025-04-21T14:15:27.097ZS-EPMC96709043640657610.1021/acsomega.2c04941