Results 41 to 50 of about 60,540 (292)

Experimental Quantum Chemistry: A Hammett-inspired Fingerprinting of Substituent Effects [PDF]

, 2021
The quantum mechanically calculable Q descriptor is shown to be a potent quantifier of chemical reactivity in complex molecules – it shows a strong correlation to experimentally derived field effects in non-aromatic substrates and Hammett σm and σp ...
S\uf6derberg, Fredrik, Wang, Fang,, Olsson, Martina, Olsson, Martina,, Rahm, Martin,, Söderberg, Fredrik,, Wang, Fang, Fredrik Söderberg, Fang Wang, Söderberg, Fredrik, Sessa, Francesco,, Martin Rahm, Sessa, Francesco, Rahm, Martin, Francesco Sessa, Martina Olsson   +15 more
core   +1 more source

A Computational Investigation of the Substituent Effects on Geometric, Electronic, and Optical Properties of Siloles and 1,4-Disilacyclohexa-2,5-dienes

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, Julius Tibbelin, Rikard Emanuelsson, Henrik Ottosson   +3 more
doaj   +1 more source

Substituent effects in iron porphyrin catalysts for the hydrogen evolution reaction

, 2022
For a future hydrogen economy, non precious metal catalysts for the water splitting reactions are needed that can be implemented on a global scale. MNC catalysts with MN4 active sites show promising performance, but an optimization rooted in structure ...
Niklas, von Rhein, Wolfram, Jaegermann, Stephen, Paul, Nils, Heppe, Bernhard, Kaiser, Atefeh, Jafari, Nicole, Segura-Salas, Ilya, Sergeev, Charlotte, Gallenkamp, Vera, Krewald, Ulrike I., Kramm   +10 more
core   +1 more source

Synthesis, Evaluation of Substituent Effect and Antimicrobial Activities of Substituted (E)-1-(3-bromo-4-morpholinophenyl)-3-phenylprop-2-en-1-one Compounds

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, Murugan Rajarajan, Renganathan Vijayakumar, Venkatesan Manikandan, Rajamohan Senbagam, Ganesan Vanangamudi, Ganesamoorthy Thirunarayanan   +6 more
doaj   +3 more sources

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., Marinković Aleksandar D., Vitnik Željko, Juranić Ivan O.   +3 more
doaj   +3 more sources

Heterolepic β‐Ketoiminate Zinc Phenoxide Complexes as Efficient Catalysts for the Ring Opening Polymerization of Lactide

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, Pascal M. Schäfer, Dr. Dennis Dittrich, Dr. Christoph Scheiper, Dr. Phillip Steiniger, Dr. Gerhard Fink, Agnieszka N. Ksiazkiewicz, Alexander Tjaberings, Dr. Christoph Wölper, Prof. Dr. André H. Gröschel, Prof. Dr. Andrij Pich, Prof. Dr. Sonja Herres‐Pawlis, Prof. Dr. Stephan Schulz   +12 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, Miguel Gallegos, Julia Contreras-García, Ángel Martín Pendás   +3 more
doaj   +1 more source

Substituent Effects on the Stability of Thallium and Phosphorus Triple Bonds: A Density Functional Study

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, Ming-Chung Yang, Ming-Der Su   +2 more
doaj   +1 more source

Electrode and Microstructure Dependence of Oxygen Diffusion in Ferroelectric Hafnium Zirconium Oxide Thin Films

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, Thomas W. Pfeifer, Chuanzhen Zhou, Yong Kyu Choi, Duk‐Hyun Choe, Patrick E. Hopkins, Jon F. Ihlefeld   +6 more
wiley   +1 more source

Long‐Range Coordination Environment Modulates Single‐Atom Local States and Systemic Impact on CO2 Photoconversion

Advanced Functional Materials, EarlyView.
Terminal groups on Cu porphyrins modulate the electronic states of single‐atom Cu centers through a long‐range electronic effect, without altering the Cu coordination geometry. Meanwhile, a multi‐descriptor framework is established that incorporates porphyrin regulation, hybrid catalyst properties, and CO2 photoreduction capabilities.
Yi Zhang, Jintao Dong, Xiahe Chen, Xiyang Wang, Tiange Wei, Yue Zhu, Tai‐Sing Wu, Yun‐Fang Yang, Shao‐Yuan Leu, Keke Wang, Yuanbin She, Huaming Li, Jiexiang Xia, Molly Meng‐Jung Li   +13 more
wiley   +1 more source