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Here, we show that molecular connectivity strongly governs excited-state evolution at a 2D heterointerface using anthracene (An) donors covalently attached to few-layer MoS2 nanosheets through an N-benzylsuccinimide linker at either the 2- or 9-position, generating two constitutional isomers, MoS2-2-An and MoS2-9-An. Ultrafast transient absorption spectroscopy reveals markedly different photodynamics that depend strongly on the donor attachment position. Photoexcitation of MoS2-2-An produces a long-lived interfacial CT excited state, whereas MoS2-9-An undergoes rapid formation of a full charge-separated state. The contrasting behavior is consistent with connectivity-controlled differences in donor orientation at the interface, which modulate orbital overlap and electronic coupling and may influence structural reorganization. Theoretical calculations further support that the more coplanar geometry of 2-An, exhibiting a calculated tilt angle (\u03b8) of 29.5\u00b0 relative to the MoS2 basal plane, enhances electronic coupling and stabilizes an intermediately coupled CT state, whereas the more upright 9-An orientation (\u03b8 = 42.1\u00b0) weakens orbital mixing and favors direct charge separation. These findings demonstrate that constitutional connectivity can serve as a molecular-level design parameter for tuning interfacial electronic coupling and directing excited-state evolution in 2D hybrid heterostructures relevant to optoelectronics, photocatalysis, and solar-energy conversion.<\/jats:p>","DOI":"10.1021\/jacs.6c09922","type":"journal-article","created":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T03:01:51Z","timestamp":1791255711000},"page":"44208-44217","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Connectivity\nControls Electronic Coupling\nand Charge-Transfer Dynamics at Anthracene\u2013MoS2 Interfaces"],"prefix":"10.1021","volume":"148","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9127-2519","authenticated-orcid":true,"given":"W. 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