biostudies-literatureMasud MMNational Nuclear Security AdministrationNational Energy Research Scientific Computing CenterOffice of ScienceNational Science Foundatione202500423https://www.ebi.ac.uk/biostudies/studies/S-EPMC12710165biostudies-literatureUnknown26(24)A computational investigation is presented, in conjunction with synthesis and experimental characterization, into the structural, electronic, and optical properties of layered two-dimensional organic lead bromide perovskites. Materials based on the chiral (R/S)-4-fluoro-α-methylbenzylammonium (R/S-FMBA), which have been shown to lead to bright room-temperature circularly polarized luminescence, are contrasted with the similar achiral 4-fluorobenzylammonium (FBA). Using density functional theory (DFT) with van der Waals (vdW) corrections, relaxed structures (compared with X-ray diffraction, XRD) and optical absorption spectra (compared with experiments) are studied, as well as band structure and orbital character of transitions. A Python code is developed and provided to calculate octahedraChemphyschem : a European journal of chemical physics and physical chemistryComputational and Experimental Investigation of Chiral and Achiral Two-Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties.PMC12710165DE-NA0003984DMR-2204466DE-AC02-05CH11231FES-ERCAP0028527FES-ERCAP0031276Masud MMViera JMa BStrubbe DABen-Akacha AfalseComputational and Experimental Investigation of Chiral and Achiral Two-Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties.A computational investigation is presented, in conjunction with synthesis and experimental characterization, into the structural, electronic, and optical properties of layered two-dimensional organic lead bromide perovskites. Materials based on the chiral (R/S)-4-fluoro-α-methylbenzylammonium (R/S-FMBA), which have been shown to lead to bright room-temperature circularly polarized luminescence, are contrasted with the similar achiral 4-fluorobenzylammonium (FBA). Using density functional theory (DFT) with van der Waals (vdW) corrections, relaxed structures (compared with X-ray diffraction, XRD) and optical absorption spectra (compared with experiments) are studied, as well as band structure and orbital character of transitions. A Python code is developed and provided to calculate octahedra2025-01-01T00:00:00Z2025 Dec2026-05-26T20:02:14.866Z2026-05-25T03:12:03.328ZS-EPMC127101654114465210.1002/cphc.202500423