Results 21 to 30 of about 49,832 (253)
The substituent effect on benzene dications
Phys. Chem. Chem. Phys., 2014 It was shown that the substituent effect in the dicationic benzene ring, which is a 4 n π-electron system, can be numerically quantified and then further interpreted.
Palusiak, Marcin +3 more
openaire +5 more sources
Molecules, 2017 Thirty two differently substituted siloles 1a–1p and 1,4-disilacyclohexa-2,5-dienes 2a–2p were investigated by quantum chemical calculations using the PBE0 hybrid density functional theory (DFT) method.
Aleksandra V. Denisova +3 more
doaj +1 more source
Orbital: The Electronic Journal of Chemistry, 2017 A series of ten substituted (E)-1-(3-bromo-4-morpholinophenyl)-3-phenylprop-2-en-1-one compounds were synthesized by Crossed-Aldol condensation of 3-bromo-4-marpholino acetophenone with various substituted and unsubstituted benzaldehydes in presence of ...
Selvaraj Balaji +6 more
doaj +3 more sources
ChemistryOpen, 2019 Zinc phenoxide complexes L1ZnOAr 1–4 (L1=Me2NC2H4NC(Me)CHC(Me)O) and L2ZnOAr 5–8 (L2=Me2NC3H6NC(Me)CHC(Me)O) with donor‐functionalized β‐ketoiminate ligands (L1/2) and OAr substituents (Ar=Ph 1, 5; 2,6‐Me2‐C6H3 2, 6; 3,5‐Me2‐C6H3 3, 7; 4‐Bu‐C6H4 4, 8 ...
Dr. Swarup Ghosh +12 more
doaj +1 more source
Molecules, 2017 Three computational methods (M06-2X/Def2-TZVP, B3PW91/Def2-TZVP and B3LYP/LANL2DZ+dp) were used to study the effect of substitution on the potential energy surfaces of RTl≡PR (R = F, OH, H, CH3, SiH3, SiMe(SitBu3)2, SiiPrDis2, Tbt (=C6H2-2,4,6-(CH(SiMe3 ...
Jia-Syun Lu +2 more
doaj +1 more source
Energetics of Electron Pairs in Electrophilic Aromatic Substitutions
Molecules, 2021 The interacting quantum atoms approach (IQA) as applied to the electron-pair exhaustive partition of real space induced by the electron localization function (ELF) is used to examine candidate energetic descriptors to rationalize substituent effects in ...
Julen Munárriz +3 more
doaj +1 more source
Substituent and structural effects on the kinetics of the reaction of N-(substituted phenylmethylene)-m- and -p-aminobenzoic acids with diazodiphenylmethane [PDF]
Journal of the Serbian Chemical Society, 2007 The rate constants for the reaction of twenty-two N-(substituted phenylmethylene)- m- and -p-aminobenzoic acids with diazodiphenylmethane were determined in absolute ethanol at 30 °C.
Jovanović Bratislav Ž. +3 more
doaj +3 more sources
In silico and in vitro exploration of a tyrosinase for biocatalytic production of catechols
FEBS Open Bio, EarlyView.Tyrosinase from Ralstonia pseudosolanacearum is a promising biocatalyst for producing valuable catechols from monophenol substrates. This tyrosinase is uniquely suited to this due to its high monophenolase : diphenolase ratio. We combined in silico docking and in vivo kinetic characterisation of this tyrosinase with 11 industrially relevant monophenols,
James Britton +6 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Significant nanoscale oxygen diffusion coefficient variations are measured in ferroelectric hafnium zirconium oxide films with grain boundaries and electrode interfaces exhibiting values 104 times larger than the grain cores. Overall coefficients are 10X larger for films prepared with metal nitride electrodes compared to refractory metals. New insights
Liron Shvilberg +6 more
wiley +1 more source
Advanced Functional Materials, EarlyView.Effective control over the crystalline contact plane and microstructure of a naphthalenediimide‐bithiazole copolymer enables high‐performance n‐type thermoelectrics. While rubbing alignment induces a detrimental edge‐on orientation, subsequent solvent vapor‐induced re‐orientation facilitates a favorable mixed face‐on/edge‐on morphology.
Suhao Wang +13 more
wiley +1 more source