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Physical Chemistry Research، جلد ۱۳، شماره ۴، صفحات ۶۳۱-۶۴۲
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عنوان انگلیسی Enhanced Switching Behavior of (Z)-2-Phenyl-4-((phenylamino)methylene)-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one Driven by Hydrogen Transfer
چکیده انگلیسی مقاله An innovative molecular switch, (Z)-2-phenyl-4-((phenylamino)methylene)-5-(trifluoromethyl)2,4-dihydro-3H-pyrazol-3-one, was theoretically designed and evaluated for its switching behavior using density functional theory (DFT) and nonequilibrium Green's function (NEGF) methods. Both the -NH and -OH tautomeric forms of the molecule were investigated. At the DFT-B3LYP/6-311++G** level, the -OH form exhibited a significantly stronger intramolecular hydrogen bond (13.5 kcal/mol) compared to the -NH form (7.0 kcal/mol). The molecular conductance was analyzed across silver, platinum, and gold electrodes, considering different adsorption sites (top, hollow, and bridge), through I-V characteristics, on/off ratios, transmittance spectra, and projected density of states (PDOS). A distinct transition from high to low resistance was observed upon switching from the -NH to the -OH form, confirming effective molecular switching behavior. Notably, the hollow site on the gold surface provided the highest switching efficiency. These results underscore the promise of this molecule as a candidate for next-generation molecular electronic and photonic devices.
کلیدواژه‌های انگلیسی مقاله (Z)-2-phenyl-4-((phenylamino)methylene)-5-(triflouromethyl)2,4-dihydro-3H-pyrazol-3-one,Switching potent,Current-Voltage,PDOS,IHB
نویسندگان مقاله Vahidreza Darugar |
Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Iran

Mahmood Akbari |
UNESCO-UNISA-ITL/NRF Africa Chair in Nanoscience & Nanotechnology (U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa

Fatemeh Shahin |
Department of Science, Isfahan (Khorasgan) Branch, Islamic Azad University, Isfahan P.O. Box: 81595-158, Iran

نشانی اینترنتی https://www.physchemres.org/article_225272_5cb1371df1ffbeb71012a4f2730a80af.pdf
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