Publications related to Steric effects

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

MDPI2023

Steric and Electronic Effects Responsible for N,O- or N,N-Chelating Coordination of Pyrazolones Containing a Pyridine Ring in Ruthenium Arene Systems

Paul Joseph Dyson, Farzaneh Fadaei Tirani, Mouna Hadiji

Structural and electronic factors are crucial to rationalizethedifferent N,O or N,N chelating coordination of pyrazolones containinga pyridine ring. The reactivity of proligand 3-phenyl-1-(pyridin-2-yl)-5-pyrazolone(HLpy,ph) with the (arene)Ru(II) fragment ...

AMER CHEMICAL SOC2023

Making Molecules Vibrate: Interactive Web Environment for the Teaching of Infrared Spectroscopy

Berend Smit, Luc Patiny, Kevin Maik Jablonka

Infrared spectroscopy (IR) is a staple structural elucidation and characterization technique because of its ability to identify functional groups and its ease of use. Interestingly, it allows the capture of electronic effects via their influence on the bon ...

AMER CHEMICAL SOC2022

Spatial Charge Separation as the Origin of Anomalous Stark Effect in Fluorous 2D Hybrid Perovskites

Mohammad Khaja Nazeeruddin, Jacques-Edouard Moser, Giulia Grancini, Valentin Ianis Emmanuel Queloz, Inés Garcia Benito, Marine Eva Fedora Bouduban, Alexander Fedorovskiy

2D hybrid perovskites (2DP) are versatile materials, whose electronic and optical properties can be tuned through the nature of the organic cations (even when those are seemingly electronically inert). Here, it is demonstrated that fluorination of the orga ...

2020

Probing Substrate Scope with Molecular Volcanoes

Matthew Wodrich, Boodsarin Sawatlon

Molecular volcano plots, a tool generally used to identify ideal catalysts for a given chemical transformation, are employed in an alternative fashion to examine the substrate scope by revealing the range of substrates that can be accommodated by a single ...

AMER CHEMICAL SOC2020

The stereodynamics of ion forming reactions

Andreas Osterwalder, Sean Dennis Steven Gordon

Energy transfer reactions occur in all areas of chemistry. One fundamental form of this is demonstrated by reactions in which an electronically excited atom transfers energy to a neutral, resulting in spontaneous ionisation, potentially combined with compl ...

2020

Metal organic frameworks and methods for using thereof

Paul Joseph Dyson, Berend Smit, Fatmah Ebrahim, Serhii Shyshkanov, Kyriakos Stylianou, Ngoc Tú Nguyên

The invention features metal-organic frameworks (MOFs) having a crystalline lattice comprising metallic nodes and organic ligands, wherein each organic ligand comprises a Lewis acidic or basic centre bound to N conjugated systems, wherein N is comprised be ...

2020

In Situ Formation of Frustrated Lewis Pairs in a Water-Tolerant Metal-Organic Framework for the Transformation of CO2

Paul Joseph Dyson, Fatmah Ebrahim, Serhii Shyshkanov, Kyriakos Stylianou, Ngoc Tú Nguyên

Frustrated Lewis pairs (FLPs) consist of sterically hindered Lewis acids and Lewis bases, which provide high catalytic activity towards non-metal-mediated activation of "inert" small molecules, including CO2 among others. One critical issue of homogeneous ...

2019

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Steric effects

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Steric and Electronic Effects Responsible for N,O- or N,N-Chelating Coordination of Pyrazolones Containing a Pyridine Ring in Ruthenium Arene Systems

Making Molecules Vibrate: Interactive Web Environment for the Teaching of Infrared Spectroscopy

Low-energy stereodynamics of ion-forming reactions

Spatial Charge Separation as the Origin of Anomalous Stark Effect in Fluorous 2D Hybrid Perovskites

Rational Design of Hole Transport Materials: Tools and Structure-Packing-Property Relationships

Probing Substrate Scope with Molecular Volcanoes

The stereodynamics of ion forming reactions

Metal organic frameworks and methods for using thereof

In Situ Formation of Frustrated Lewis Pairs in a Water-Tolerant Metal-Organic Framework for the Transformation of CO2

Graph Chatbot

Chat with Graph Search

Steric and Electronic Effects Responsible for N,O- or N,N-Chelating Coordination of Pyrazolones Containing a Pyridine Ring in Ruthenium Arene Systems

Making Molecules Vibrate: Interactive Web Environment for the Teaching of Infrared Spectroscopy

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Rational Design of Hole Transport Materials: Tools and Structure-Packing-Property Relationships

Probing Substrate Scope with Molecular Volcanoes

The stereodynamics of ion forming reactions

Low-energy stereodynamics of ion-forming reactions

Spatial Charge Separation as the Origin of Anomalous Stark Effect in Fluorous 2D Hybrid Perovskites

Metal organic frameworks and methods for using thereof

In Situ Formation of Frustrated Lewis Pairs in a Water-Tolerant Metal-Organic Framework for the Transformation of CO2