Química Inorgànica i Orgànica: Recent submissions
Now showing items 1-20 of 978
Crystallographic and Computational Analysis of Oxyma B Cocrystals with Nitrogen-Containing Coformers: The Relevant Role of <em>n</em> → π* Interactions in Their Diverse Supramolecular Architectures
Three new cocrystals of Oxyma-B, an important racemization suppressor for peptide synthesis, with 6-methylquinoline (I), 2,3,5,6-tetramethylpyrazine (II), and 1,10-phenanthroline (III) were synthesized and their single ...
Kinetico-mechanistic insights into the photodynamic process of AuI complexes with the CNC6H4NNC6H5 (iso-Ph) azobenzene ligand
A family of neutral isocyanide monoazo AuI complexes [AuCl(iso-Ph)], [Au(C6F5)(iso-Ph)] and [Au(C[triple bond, length as m-dash]Cpy)(iso-Ph)] (iso-Ph being CN–C6H4–N[double bond, length as m-dash]N–Ph) and a closely related ...
Confronting positions: para- vs. meta-functionalization in triindole for p-type air-stable OTFTs
The 5,10,15-trihexyl-10,15-dihydro-5H-diindolo[3,2-a:3′,2′-c]carbazole core, namely triindole, is well-known for its prominent hole-transporting properties and air stability. The functionalization of this core is also ...
Computational Study of a Copper-Catalyzed Synthesis of Fluoroalcohols from Alkylboranes and Ketones
Fluoroalcohols are a class of organic compounds containing one or more fluorine atoms together with an alcohol group in their molecular structure. These fluorinated species have a wide range of applications due to their ...
Revisiting the structure and properties of mid-valent monopentamethylcyclopentadienylchromium complexes
The structure and properties of half-sandwich chromium complexes derived from the dinuclear chloride compound [{CrCp*(μ-Cl)}2] (1) (Cp* = η5-C5Me5) are revisited. Complex 1 does not react with H2 and N2 but cleaves the ...
Unraveling the magnetic properties of NiO nanoparticles: From synthesis to nanostructure
NiO nanoparticles have garnered significant interest due to their diverse applications and unique properties, which differ markedly from their bulk counterparts. NiO nanoparticles are p-type semiconductors with a wide ...
Multi-Length Scale Communication Effects in Catalysis: Thinking Big and Acting Small
The use of hierarchically structured materials as catalysts has been finding increasing application in the past years. For these catalytic systems, not only the nano-scale matters: a high degree of order across multiple ...
MAF amplification licenses ERα through epigenetic remodelling to drive breast cancer metastasis.
MAF amplification increases the risk of breast cancer (BCa) metastasis through mechanisms that are still poorly understood yet have important clinical implications. Oestrogen-receptor-positive (ER+) BCa requires oestrogen ...
Non-Innocent π Linkers Affect Cooperativity in Hydrogen-Bonded Macrocycles
Rigid, linear π-conjugated acetylene linkers connecting a hydrogen-bond acceptor to a hydrogen-bond donor are established building blocks for self-assembled hydrogen-bonded macrocycles. Kohn-Sham molecular orbital and ...
Cooperativity in Hydrogen-Bonded Macrocycles Derived from Nucleobases
Introducing a rigid linear π-conjugated acetylene linker into a supramolecular building block consisting of a hydrogen-bond donor side and a hydrogen-bond acceptor side yields a decrease in cooperativity in the resulting ...
Multiple hydrogen-bonded dimers: Are only the frontier atoms relevant?
Non-frontier atom exchanges in hydrogen-bonded aromatic dimers can induce significant interaction energy changes (up to 6.5 kcal mol−1). Our quantum-chemical analyses reveal that the relative hydrogen-bond strengths of ...
Rhodium and ruthenium complexes of methylene-bridged, P-stereogenic, unsymmetrical diphosphanes
Enantiopure P-stereogenic methylphosphane-boranes (SP)-P(BH3)PhArMe (ArMe; Ar = 1-naphthyl (NpMe), and 2-biphenylyl (BiphMe)) have been used to prepare diphosphanes of the type ArPhPCH2PR2 (R = Ph, iPr or tBu; ArR). The ...
Peptide-Platinum(IV) Conjugation Minimizes the Negative Impact of Current Anticancer Chemotherapy on Nonmalignant Cells
The relative success of platinum (Pt)-based chemotherapycomes at the cost of severe adverse side effects and is associated with a highrisk of pro-oncogenic activation in the tumor microenvironment. Here, wereport the ...
Cyclometallated Imides as Templates for the H-Bond Directed Iridium-Catalyzed Asymmetric Hydrogenation of N-Methyl, N-Alkyl and N-Aryl Imines.
A combined computational and experimental approach allowed us to develop overall the most selective catalyst for the direct hydrogenation of N-methyl, N-alkyl and N-aryl imines described to date. Iridium catalysts with a ...
Behaviour of Pt/TiO2 catalysts with different morphological and structural characteristics in the photocatalytic conversion of ethanol aqueous solutions
Pt/TiO2 catalysts with a similar Pt dispersion and different morphological and structural characteristics were prepared, characterized and used in the photocatalytic transformation of aqueous ethanol solutions at room ...
Behaviour of Pt/TiO2 catalysts with different morphological and structural characteristics in the photocatalytic conversion of ethanol aqueous solutions
Pt/TiO2 catalysts with a similar Pt dispersion and different morphological and structural characteristics were prepared, characterized and used in the photocatalytic transformation of aqueous ethanol solutions at room ...
Behaviour of Pt/TiO2 catalysts with different morphological and structural characteristics in the photocatalytic conversion of ethanol aqueous solutions
Pt/TiO2 catalysts with a similar Pt dispersion and different morphological and structural characteristics were prepared, characterized and used in the photocatalytic transformation of aqueous ethanol solutions at room ...
Towards a theory of mechanochemistry. From the very beginnings
A core idea in the context of mechanochemistry is that applying an external tensile force along a reaction coordinate should enhance the chemical reaction of interest. Here, we analyze perturbed generic molecular structures: ...
A bis-vanadyl coordination complex as a 2-qubit quantum gate
A new bis-hydroxyphenylpyrazolyl ligand, H4L, allows isolating and structurally characterizing vanadyl and titanyl dinuclear complexes (Bu4N)2[(MO)2(HL)2] (M = V, Ti). The weak dipolar coupling and relatively short quantum ...
Commented chronology of crystallography and structural chemistry
Podeu consultar la versió en català a: http://hdl.handle.net/2445/116604 i la versió en castellà a: http://hdl.handle.net/2445/120607
