Why Isotopic Equilibrium Matters for Organic Molecules: DFT Calculations on Methionine

2021 ◽  
Author(s):  
Jason Boettger ◽  
James Kubicki
Keyword(s):  
Dft Calculations ◽  
Organic Molecules ◽  
Isotopic Equilibrium

Competition between coordination bonds and hydrogen bonding interactions in solvatomorphs of copper(II), cadmium(II) and cobalt(II) complexes with 2,2′-bipyridyl and acetate

2019 ◽  
Vol 234 (2) ◽  
pp. 119-128 ◽  
Author(s):  
José Antônio do Nascimento Neto ◽  
Cameron Capeletti da Silva ◽  
Leandro Ribeiro ◽  
Ana Karoline Silva Mendanha Valdo ◽  
Felipe Terra Martins
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Organic Molecules ◽  
Energy Difference ◽  
Water Molecules ◽  
Coordination Numbers ◽  
Lattice Water ◽  
Hydrogen Bonding Interactions ◽  
Metal Organic ◽  
Coordination Bonds

Abstract The delicate balance among conformation, coordination bonds and hydrogen bonding has been probed in solvatomorphs of known metal-organic molecules synthesised from copper(II), cadmium(II) and cobalt(II) with acetate (OAc) and 2,2′-bipyridine (bipy). The Cu(OAc)2(bipy) complex, isolated as a pentahydrate, has the acetate ligands oriented to opposite sides of the coordination square plane. DFT calculations show the energy difference between this structure and a syn form amount to approximately 16 kJ/mol. The presence of lattice water enables the formation of O–H···O hydrogen bonds with the acetate ligands. Different coordination numbers and energies are found as a function of the number of water molecules co-crystallising in the Cd(OAc)2(bipy)(OH2)·3H2O and [Co(OAc)(bipy)2](OAc)·3H2O complexes.

An INS study of entrapped organic cations within the micropores of zeolite RTH

2016 ◽  
Vol 18 (26) ◽  
pp. 17244-17252 ◽  
Author(s):  
Tetiana Lemishko ◽  
Jorge Simancas ◽  
Manuel Hernández-Rodríguez ◽  
Mónica Jiménez-Ruiz ◽  
German Sastre ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Organic Molecules ◽  
Organic Cations

INS experiments and DFT calculations allow identifying rotational constraints of organic molecules occluded in zeolite micropores.

scholarly journals Effect of an Al(III) Complex on the Regio- and Stereoisomeric Formation of Bicyclic Organic Carbonates

2020 ◽  
Author(s):  
Cristina Maquilón ◽  
Bart Limburg ◽  
Victor Laserna ◽  
Diego Garay-Ruiz ◽  
Joan González Fabra ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Dft Calculations ◽  
Organic Molecules ◽  
Solid Phase ◽  
Starting Material ◽  
X Ray ◽  
Epoxy Alcohol ◽  
Organic Carbonates ◽  
Presence And Absence

Valorization of carbon dioxide into organic molecules using catalytic approaches has witnessed an upsurge in recent years. Here, the influence of an Al(III) aminotriphenolate complex on the regio- and stereo-chemical features of the coupling between carbon dioxide and a cyclic epoxy alcohol has been studied. Three distinct bicyclic carbonate products were produced from a single starting material depending on the catalytic conditions. The proposed carbonate configurations were examined by solution and solid phase techniques including NMR spectroscopic and X-ray crystallographic analyses. Control experiments combined with DFT calculations provide a rationale for the distinct catalytic manifolds observed in the presence and absence of the Al(III) complex.

Understanding the insertion reactions of CO2, aldehyde and alkene into Cu–X (X = B, C, O) bonds

2021 ◽  
Author(s):  
Xueying Guo ◽  
Zhenyang Lin
Keyword(s):  
Dft Calculations ◽  
Organic Molecules ◽  
Insertion Reactions ◽  
Relative Preference

The relative preference of different unsaturated organic molecules (CO2, PhCHO and styrene) for insertion into different Cu–X (X = B, C, O) bonds has been systematically examined with the aid of DFT calculations.

scholarly journals Effect of an Al(III) Complex on the Regio- and Stereoisomeric Formation of Bicyclic Organic Carbonates

2020 ◽  
Author(s):  
Cristina Maquilón ◽  
Bart Limburg ◽  
Victor Laserna ◽  
Diego Garay-Ruiz ◽  
Joan González Fabra ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Dft Calculations ◽  
Organic Molecules ◽  
Solid Phase ◽  
Starting Material ◽  
X Ray ◽  
Epoxy Alcohol ◽  
Organic Carbonates ◽  
Presence And Absence

Valorization of carbon dioxide into organic molecules using catalytic approaches has witnessed an upsurge in recent years. Here, the influence of an Al(III) aminotriphenolate complex on the regio- and stereo-chemical features of the coupling between carbon dioxide and a cyclic epoxy alcohol has been studied. Three distinct bicyclic carbonate products were produced from a single starting material depending on the catalytic conditions. The proposed carbonate configurations were examined by solution and solid phase techniques including NMR spectroscopic and X-ray crystallographic analyses. Control experiments combined with DFT calculations provide a rationale for the distinct catalytic manifolds observed in the presence and absence of the Al(III) complex.

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