Results 231 to 240 of about 18,272 (254)
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Amide-Linked Heterobi- and Heterotermetallocenes with Very Low HOMO–LUMO Gaps
Organometallics, 2011The novel heterobi- and heterotermetallocenes [Fc-NHCO-Cc]+ (1) and [Fc-NHCO-Cc-CONH-Fc]+ (2) have been prepared by amide coupling of aminoferrocene and cobaltocenium carboxylic acid or 1,1′-cobaltocenium dicarboxylic acid. Very small differences of the redox potentials, ΔG0 ≈ 1 V, were observed due to the electron-donating and electron-withdrawing ...
Hannah Huesmann +4 more
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European Journal of Organic Chemistry, 2015
AbstractFerrocenyl‐substituted diketopyrrolopyrroles (DPPs) with the symmetrical π‐bridged donor–acceptor (D–π–A) frameworks D′–π–D–A–D–π–D′ and D′–A′–D–A–D–A′–D′ as well as unsymmetrical D–A–D–π–D′ and D–A–D–A′–D′ frameworks were designed and synthesized by a Pd‐catalyzed Sonogashira cross‐coupling reaction followed by a [2+2] cycloaddition ...
Yuvraj Patil +3 more
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AbstractFerrocenyl‐substituted diketopyrrolopyrroles (DPPs) with the symmetrical π‐bridged donor–acceptor (D–π–A) frameworks D′–π–D–A–D–π–D′ and D′–A′–D–A–D–A′–D′ as well as unsymmetrical D–A–D–π–D′ and D–A–D–A′–D′ frameworks were designed and synthesized by a Pd‐catalyzed Sonogashira cross‐coupling reaction followed by a [2+2] cycloaddition ...
Yuvraj Patil +3 more
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The Near-Mid-IR HOMO–LUMO gap in amide linked porphyrin–rhodamine dyads
Chemical Communications, 2013Novel amide linked porphyrin-rhodamine dyads yield utmost intense red-shifted electronic transitions beyond the near-infrared region.
José A B, Ferreira +8 more
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Gold-Caged Metal Clusters with Large HOMO−LUMO Gap and High Electron Affinity
Journal of the American Chemical Society, 2005We report a series of isoelectronic gold-caged metal clusters, M@Au14 (M = Zr, Hf), and anion clusters, M@Au14- (M = Sc, Y), all having a calculated HOMO-LUMO gap larger than the well-known tetrahedral cluster Au20-the 3D metal cluster with a very large measured HOMO-LUMO gap (1.77 eV). The clusters M@Au14 (M = Sc, Y) also exhibit a calculated electron
Yi, Gao, Satya, Bulusu, Xiao Cheng, Zeng
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Journal of the American Chemical Society, 2008
A combined experimental and computational study of a series of substituted pentacenes including halogenated, phenylated, silylethynylated and thiolated derivatives is presented. Experimental studies include the synthesis and characterization of six new and six known pentacene derivatives and a kinetic study of each derivative under identical ...
Irvinder, Kaur +7 more
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A combined experimental and computational study of a series of substituted pentacenes including halogenated, phenylated, silylethynylated and thiolated derivatives is presented. Experimental studies include the synthesis and characterization of six new and six known pentacene derivatives and a kinetic study of each derivative under identical ...
Irvinder, Kaur +7 more
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Explaining the Closure of Calculated HOMO-LUMO Gaps in Biomolecular Systems
2015It is quite alarming that several publications exist in the literature raising serious questions about the applicability of DFT techniques to large-scale systems such as water clusters and proteins [1, 2, 3, 4, 5, 6].
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Novel oligothiophenes with reduced HOMO-LUMO band gap for Optoelectonics
2017Here we present the synthesis of A-π-D-π-A thiophene-based oligomers (Figure 1); in the design of these materials we incorporated both electron-donor and electron-acceptor groups by having a central donor dithienosilole, two terminal methyldicyanovinyl acceptor groups and two bithienyl units, functionalised with alkyl or alkylsulfanyl chains, as π ...
Francesca Parenti +5 more
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