Publications related to Associative substitution

Understanding How Ligand Functionalization Influences CO2 and N-2 Adsorption in a Sodalite Metal-Organic Framework

Michele Ceriotti, Wendy Lee Queen, Pascal Alexander Schouwink, Mehrdad Asgari, Olga Trukhina, Ilia Kochetygov, Rocio Semino Barbaresi

In this work, a detailed study is conducted to understand how ligand substitution influences the CO, and N-2 adsorption properties of two highly crystalline sodalite metal-organic frameworks (MOFs) known as Cu-BTT (BTT-3 = 1,3,5-benzenetristetrazolate) and ...

AMER CHEMICAL SOC2020

Principal Descriptors of Ionic Liquid Co-catalysts for the Electrochemical Reduction of CO2

Mohammad Khaja Nazeeruddin, Paul Joseph Dyson, Serhii Shyshkanov, Dmitry Vasilyev, Erfan Shirzadi

Electrochemical reduction of carbon dioxide (CO2RR) is promoted by ionic liquid (IL) co-catalysts, and several mechanisms have been proposed to explain their role. Due to the complexity of the CO2RR and the limited number of active IL co-catalysts, a conse ...

AMER CHEMICAL SOC2020

Getting the Right Grip? How Understanding Electrophile Selectivity Profiles Could Illuminate Our Understanding of Redox Signaling

Yimon Aye, Lingxi Wang

Recent Advances: Herein, we focus on the first step of this process, electrophile sensing. Electrophile sensing is typically a deceptively simple reaction between the thiol of a protein cysteine, of which there are around 200,000 in the human proteome, and ...

MARY ANN LIEBERT, INC2019

Metal Substitution as the Method of Modifying Electronic Structure of Metal–Organic Frameworks

Berend Smit, Fatmah Ebrahim, Christopher Patrick Ireland, Olga Syzgantseva

Targeted modification of electronic structure is an important step in the optimization of metal–organic frameworks (MOFs) for photovoltaic, sensing, and photocatalytic applications. The key parameters to be controlled include the band gap, the absolute ene ...

2019

Development of Site-Specific Mg2+-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations

Ursula Röthlisberger, Giulia Palermo, Lorenzo Casalino

The vital contribution of Mg2+ ions to RNA biology is challenging to dissect at the experimental level. This calls for the integrative support of atomistic simulations, which at the classical level are plagued by limited accuracy. Indeed, force fields intr ...

2017

Quantum Chemical Study of the Water Exchange Mechanism of the Americyl(VI) Aqua Ion

François Rotzinger, Alberto Fabrizio

The water exchange reaction of the americyl(VI) aqua ion was investigated with quantum chemical methods, density functional theory (DFT), and wave function theory (WFT). Associative and dissociative substitution mechanisms were studied, whereby DFT produce ...

American Chemical Society2016

Water Exchange on [Ln(DO3A)(H2O)2] and [Ln(DTTA–Me)(H2O)2]− Studied by Variable Temperature, Pressure, and Magnetic Field NMR

Lothar Helm, Shima Karimi

Water exchange kinetics of [Ln(L)(H2O)2]x complexes (Ln = Pr, Nd, Dy, Tm, and Yb; L = DO3A and DTTA–Me) were studied by 17O NMR spectroscopy as a function of temperature, pressure, and frequency and by 1H nuclear magnetic relaxation dispersion. Water excha ...

American Chemical Society2016

Complexation of [Gd(DTTA–Me)(H2O)2]− by Fluoride and Its Consequences to Water Exchange

Lothar Helm, Loïck Moriggi, Shima Karimi, Gail Ruth Hunter

The displacement of water molecule(s) from the inner coordination sphere of [Gd(DTTA–Me)(H2O)2]− (DTTA = ethylenetriamine-N,N,N″,N″-tetraacetate) by fluoride has been studied by multinuclear NMR relaxation (1H, 17O, 19F) and DFT calculations. Fluoride anio ...

American Chemical Society2016

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Associative substitution

The Mononuclear Metal-Binding Site of Mo-Nitrogenase Is Not Required for Activity

Understanding How Ligand Functionalization Influences CO2 and N-2 Adsorption in a Sodalite Metal-Organic Framework

Principal Descriptors of Ionic Liquid Co-catalysts for the Electrochemical Reduction of CO2

Getting the Right Grip? How Understanding Electrophile Selectivity Profiles Could Illuminate Our Understanding of Redox Signaling

Metal Substitution as the Method of Modifying Electronic Structure of Metal–Organic Frameworks

Development of Site-Specific Mg2+-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations

Quantum Chemical Study of the Water Exchange Mechanism of the Americyl(VI) Aqua Ion

Water Exchange on [Ln(DO3A)(H2O)2] and [Ln(DTTA–Me)(H2O)2]− Studied by Variable Temperature, Pressure, and Magnetic Field NMR

Complexation of [Gd(DTTA–Me)(H2O)2]− by Fluoride and Its Consequences to Water Exchange

Water exchange studies of lanthanide complexes and aqua ions

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Water Exchange on [Ln(DO3A)(H2O)2] and [Ln(DTTA–Me)(H2O)2]− Studied by Variable Temperature, Pressure, and Magnetic Field NMR

Getting the Right Grip? How Understanding Electrophile Selectivity Profiles Could Illuminate Our Understanding of Redox Signaling

The Mononuclear Metal-Binding Site of Mo-Nitrogenase Is Not Required for Activity

Principal Descriptors of Ionic Liquid Co-catalysts for the Electrochemical Reduction of CO2

Quantum Chemical Study of the Water Exchange Mechanism of the Americyl(VI) Aqua Ion

Water exchange studies of lanthanide complexes and aqua ions

Development of Site-Specific Mg2+-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations

Understanding How Ligand Functionalization Influences CO2 and N-2 Adsorption in a Sodalite Metal-Organic Framework

Complexation of [Gd(DTTA–Me)(H2O)2]− by Fluoride and Its Consequences to Water Exchange

Metal Substitution as the Method of Modifying Electronic Structure of Metal–Organic Frameworks