Revealing the Critical Role of Global Electron Density Transfer in the Reaction Rate of Polar Organic Reactions within Molecular Electron Density Theory [PDF]
MoleculesThe critical role of global electron density transfer (GEDT) in increasing the reaction rate of polar organic reactions has been studied within the framework of Molecular Electron Density Theory (MEDT). To this end, the series of the polar Diels–Alder (P-
Luis R. Domingo, Mar Ríos-Gutiérrez
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Unveiling the Ionic Diels–Alder Reactions within the Molecular Electron Density Theory
Molecules, 2021 The ionic Diels–Alder (I-DA) reactions of a series of six iminium cations with cyclopentadiene have been studied within the Molecular Electron Density Theory (MEDT).
Luis R. Domingo +2 more
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Unveiling the Intramolecular Ionic Diels–Alder Reactions within Molecular Electron Density Theory
Chemistry, 2021 The intramolecular ionic Diels–Alder (IIDA) reactions of two dieniminiums were studied within the Molecular Electron Density Theory (MEDT) at the ωB97XD/6-311G(d,p) computational level.
Luis R. Domingo +2 more
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Tuning the electronic and photovoltaic properties of naphthalene diamine through molecular engineering with efficient acceptors: a quantum chemical study [PDF]
Scientific ReportsNon-fullerene-based organic solar cells (NF-OSCs) have emerged as promising photovoltaic systems owing to their tunable optoelectronic properties and enhanced power conversion efficiencies.
Iqra Shafiq +5 more
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Theoretical insights into seawater metal ion binding on β-d-ribose: site selectivity, thermodynamics, and electronic properties [PDF]
RSC AdvancesMetal ion contamination of seawater poses growing environmental and public health challenges, driving demand for sustainable, selective adsorbents. Here, we employ density functional theory (DFT) at the (M06-2X/6-311++G(d,p) level with implicit aqueous ...
Ayoub Kanaani +2 more
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Unveiling the regioselective synthesis of antiviral 5-isoxazol-5-yl-2´-deoxyuridines from the perspective of a molecular electron density theory [PDF]
Journal of the Serbian Chemical Society, 2022 The regioselective synthesis of a potent antiviral sugar nucleoside isoxazole analogue in the [3+2] cycloaddition (32CA) reaction of acetonitrile- -N-oxide (ANO) and acetyl-protected 5-ethynyl-2’-deoxyuridine (EDU) has been studied at the MPWB1K/6-311G(d,
Acharjee Nivedita +2 more
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Results in Chemistry, 2022 2,4,5-trihydroxybutyrophenone (THBP) is a synthetic molecule possessing phenolic OH groups as well as non-phenolic CHx (x = 2 and 3) groups which are believed to be responsible for its antioxidant behavior.
Jewel Hossen +2 more
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Chemistry, 2021 The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs of increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6 ...
Luis R. Domingo +2 more
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Molecules, 2022 The [3+2] cycloaddition (32CA) reaction of an azomethine ylide (AY) with an electrophilic ethylene linked to triazole and ferrocene units has been studied within the Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) level.
Luis R. Domingo +2 more
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ChemElectroChem, 2023 Photocatalytic CO2 reduction to valuable fuels is highly desirable to alleviate global warming and energy crisis. Herein, a stable aluminum‐porphyrin metal‐organic frameworks (MOFs) named Al−PMOF, with wide spectral response, is selected as platforms for
Dr. Xinzuo Fang +3 more
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