Theoretical study on the structure, spectroscopic, and current-voltage behavior of 11-Cis and Trans retinal isomers in rhodopsin.

Amin Hamedian, Mohammad Vakili, Silvia A Brandán, Mahmood Akbari, Ayoub Kanaani, Vahidreza Darugar

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Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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6 authors.

Amin HamedianDepartment of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, 91775-1436, Iran.

Mohammad VakiliDepartment of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, 91775-1436, Iran. vakili-m@um.ac.ir.

Silvia A BrandánCátedra de Química General, Instituto de Química, Inorgánica Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, 4000, Tucumán, Argentina.

Mahmood AkbariUNESCO‑UNISA-ITL Africa Chair in Nanoscience and Nanotechnology (U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa.

Ayoub KanaaniSchool of Chemistry, Damghan University, Damghan, 36716-41167, Iran.

Vahidreza DarugarDepartment of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, 91775-1436, Iran.

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6 · The paper itself

Abstract

In this study, the electronic transport properties of 11-Cis and Trans retinal, components of rhodopsin, were investigated as optical molecular switches using the nonequilibrium Green's function (NEGF) formalism combined with first-principles density functional theory (DFT). These isomers, which can be reversibly converted into each other, were examined in detail. The structural and spectroscopic properties, including infrared (IR), Raman, nuclear magnetic resonance (NMR), and ultraviolet (UV) spectra, were analyzed using the hybrid B3LYP/6-311 + + G** level of theory. Complete vibrational assignments were performed for both forms utilizing the scaled quantum mechanical force field (SQMFF) methodology. To evaluate the conductivity of these molecules, we utilized current-voltage (I-V) characteristics, transmission spectra, molecular projected self-consistent Hamiltonian (MPSH), HOMO-LUMO gap, and second-order interaction energies (E

Indexed as

11-Cis retinalMolecular switchNEGF-DFTRhodopsinTrans retinal

Identifiers

PMID38816529

DOI10.1038/s41598-024-63249-8

PMCPMC11140004

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