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Here we use the electronic chirality measure\u2500a wave function-based metric\u2500to quantify molecular chirality across three substitution series of chiral metal halides derived from methylbenzylammonium ligands. We find that halogen functionalization increases the valence-band spin splitting from 6.6 meV in the parent system to 64.8 meV in the benzylic-halogenated (S-MBA)X series and up to 110.0 meV in the side-chain-halogenated (S-MBA)CH2X series (X = H, F, Cl, Br). In contrast, for the pnictogen-substituted (S-MBA)Y series (Y = P, As, Sb, Bi), the splitting remains in the few-meV regime. The electronic chirality measure captures changes in the chiral electronic structure and provides a useful molecular descriptor for comparison with parity-violating energy differences, but it does not alone determine the band-edge splitting. The largest splittings emerge when electronic chirality, intrinsic cation dipoles, and inorganic-framework distortion act cooperatively. Within the present substitution series, larger intrinsic cation dipoles are associated with smaller spin splitting energies. Large band-edge splitting occurs only when molecular chirality is efficiently converted into the induced chiral Pb\/I framework mode. We identify the chirality transfer efficiency (CTE), a descriptor introduced in this work, together with the cation electrostatic environment, as key parameters governing chirality transfer.<\/jats:p>","DOI":"10.1021\/jacs.6c11593","type":"journal-article","created":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T10:49:12Z","timestamp":1788259752000},"page":"38304-38315","source":"Crossref","is-referenced-by-count":0,"title":["Coupled\nMolecular and Framework Descriptors for Band-Edge\nSpin Splitting in Chiral Hybrid Organic\u2013Inorganic Perovskites"],"prefix":"10.1021","volume":"148","author":[{"given":"Muskan","family":"Nabi","sequence":"first","affiliation":[{"name":"CNR-SPIN, Department of Physical and Chemical Sciences, University of L\u2019Aquila , c\/o - Via Vetoio , Coppito, ,","place":["L'Aquila, Italy, 67100"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9065-2242","authenticated-orcid":true,"given":"Juan J.","family":"Aucar","sequence":"additional","affiliation":[{"name":"Institute for Modelling and Innovative Technology, IMIT (CONICET-UNNE) , Avda Libertad 5460 , ,","place":["Corrientes, Argentina, W3404AAS"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xinfeng","family":"Chen","sequence":"additional","affiliation":[{"name":"Beijing Institute of Technology , , ,","place":["Beijing, China, 100081"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2547-2330","authenticated-orcid":true,"given":"Gustavo A.","family":"Aucar","sequence":"additional","affiliation":[{"name":"Institute for Modelling and Innovative Technology, IMIT (CONICET-UNNE) , Avda Libertad 5460 , ,","place":["Corrientes, Argentina, W3404AAS"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6067-0434","authenticated-orcid":true,"given":"Alessandro","family":"Stroppa","sequence":"additional","affiliation":[{"name":"CNR-SPIN, Department of Physical and Chemical Sciences, University of L\u2019Aquila , c\/o - Via Vetoio , Coppito, ,","place":["L'Aquila, Italy, 67100"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,26]]},"reference":[{"key":"2026090910091619400_cit1","doi-asserted-by":"publisher","first-page":"1927","DOI":"10.1038\/s41467-019-09942-z","article-title":"Circularly polarized\nlight detection using chiral hybrid perovskite","volume":"10","author":"Chen","year":"2019","journal-title":"Nat. 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C"},{"key":"2026090910091619400_cit69","doi-asserted-by":"publisher","first-page":"4699","DOI":"10.1038\/s41467-020-18485-7","article-title":"Organic-to-inorganic structural chirality\ntransfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus\nspin-orbit coupling","volume":"11","author":"Jana","year":"2020","journal-title":"Nat. Commun."},{"key":"2026090910091619400_cit70","doi-asserted-by":"publisher","first-page":"385","DOI":"10.1002\/anie.196603851","article-title":"Specification of Molecular\nChirality","volume":"5","author":"Cahn","year":"1966","journal-title":"Angew. Chem., Int. Ed. Engl."},{"key":"2026090910091619400_cit71","doi-asserted-by":"publisher","first-page":"036103","DOI":"10.1103\/ktz2-7yd5","article-title":"Chirality\ncannot be ferroic in phase transitions leading to enantiomorphic space-group\npairs","volume":"137","author":"Go\u0301mez-Ortiz","year":"2026","journal-title":"Phys. Rev. Lett."},{"key":"2026090910091619400_cit72","first-page":"1109","article-title":"Properties\nof semiconductors with an extremum loop. I. Cyclotron and combinational\nresonance in a magnetic field perpendicular to the plane of the loop","volume":"2","author":"Rashba","year":"1960","journal-title":"Phys. Solid State"},{"key":"2026090910091619400_cit73","doi-asserted-by":"publisher","first-page":"26833","DOI":"10.1021\/jacs.3c09395","article-title":"Free halogen substitution of chiral hybrid metal halides\nfor activating\nthe linear and nonlinear chiroptical properties","volume":"145","author":"Guan","year":"2023","journal-title":"J. Am. Chem. Soc."},{"key":"2026090910091619400_cit74","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.74652","article-title":"Investigation of\nHalogen Substitution Effects in \u03c0-Conjugated\nOrganic Ligands of Chiral Hybrid Perovskites on Their Chiroptical\nActivity","volume":"36","author":"Kwon","year":"2026","journal-title":"Adv. Funct. Mater."},{"key":"2026090910091619400_cit75","first-page":"1","volume-title":"Materials and Energy","author":"Jana","year":"2022"},{"key":"2026090910091619400_cit76","doi-asserted-by":"publisher","first-page":"11557","DOI":"10.1021\/acsnano.5b04409","article-title":"Rashba and Dresselhaus effects in hybrid organic-inorganic perovskites:\nfrom basics to devices","volume":"9","author":"Kepenekian","year":"2015","journal-title":"ACS Nano"},{"key":"2026090910091619400_cit77","doi-asserted-by":"publisher","first-page":"4497","DOI":"10.1039\/C7SC01590A","article-title":"Structural origins of broadband emission from layered\nPb-Br hybrid perovskites","volume":"8","author":"Smith","year":"2017","journal-title":"Chem. Sci."},{"key":"2026090910091619400_cit78","doi-asserted-by":"publisher","first-page":"4982","DOI":"10.1038\/s41467-021-25149-7","article-title":"Structural descriptor for enhanced\nspin-splitting in 2D hybrid perovskites","volume":"12","author":"Jana","year":"2021","journal-title":"Nat.\nCommun."},{"key":"2026090910091619400_cit79","doi-asserted-by":"publisher","first-page":"9291","DOI":"10.1021\/acs.inorgchem.7b01094","article-title":"Two-dimensional\nlead (II) halide-based hybrid perovskites\ntemplated by acene alkylamines: crystal structures, optical properties,\nand piezoelectricity","volume":"56","author":"Du","year":"2017","journal-title":"Inorg. 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