{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["7(45)"],"submitter":["Yang YJ"],"pubmed_abstract":["Here, the ground-state structures, electronic structures, polarizability, and spectral properties of metal-free phthalocyanine (H<sub>2</sub>Pc) under different external electric fields (EEFs) are investigated. The results show that EEF has an ultrastrong regulation effect on various aspects of H<sub>2</sub>Pc; 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 H<sub>2</sub>Pc shows different d"],"journal":["ACS omega"],"pagination":["41266-41274"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9670904"],"repository":["biostudies-literature"],"pubmed_title":["Geometric Structure, Electronic, and Spectral Properties of Metal-free Phthalocyanine under the External Electric Fields."],"pmcid":["PMC9670904"],"pubmed_authors":["Chen DL","Long ZW","Li SX","Yang YJ"],"additional_accession":[]},"is_claimable":false,"name":"Geometric Structure, Electronic, and Spectral Properties of Metal-free Phthalocyanine under the External Electric Fields.","description":"Here, the ground-state structures, electronic structures, polarizability, and spectral properties of metal-free phthalocyanine (H<sub>2</sub>Pc) under different external electric fields (EEFs) are investigated. The results show that EEF has an ultrastrong regulation effect on various aspects of H<sub>2</sub>Pc; 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 H<sub>2</sub>Pc shows different d","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Nov","modification":"2025-04-21T14:15:27.097Z","creation":"2025-04-21T14:15:27.097Z"},"accession":"S-EPMC9670904","cross_references":{"pubmed":["36406576"],"doi":["10.1021/acsomega.2c04941"]}}