scholarly journals Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

2020 ◽  
Vol 22 (23) ◽  
pp. 12867-12885
Author(s):  
Yuezhi Mao ◽  
Daniel S. Levine ◽  
Matthias Loipersberger ◽  
Paul R. Horn ◽  
Martin Head-Gordon
Keyword(s):  
Dft Calculations ◽  
Second Generation ◽  
Decomposition Analysis ◽  
Closed Shell ◽  
Energy Decomposition Analysis ◽  
Proper Treatment ◽  
Energy Decomposition ◽  
Localized Molecular Orbitals ◽  
Intermolecular Complexes ◽  
Molecule Interactions

Proper treatment of intermolecular complexes formed by radicals and closed-shell molecules in energy decomposition analysis of DFT calculations.

scholarly journals Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals

2016 ◽  
Vol 18 (33) ◽  
pp. 23067-23079 ◽  
Author(s):  
Paul R. Horn ◽  
Yuezhi Mao ◽  
Martin Head-Gordon
Keyword(s):  
Second Generation ◽  
Decomposition Analysis ◽  
Molecular Orbitals ◽  
Energy Decomposition Analysis ◽  
Analysis Method ◽  
Energy Decomposition ◽  
Localized Molecular Orbitals ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Second generation of variational energy decomposition analysis method based on absolutely localized molecular orbitals.

scholarly journals Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding

2021 ◽  
Author(s):  
Jordi Poater ◽  
Diego M Andrada ◽  
Miquel Solà ◽  
Cina Foroutan-Nejad
Keyword(s):  
Shell Model ◽  
Decomposition Analysis ◽  
Closed Shell ◽  
Path Dependency ◽  
Model Systems ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Analysis Scheme ◽  
Energy Components

Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with D2h symmetry...

How electron-deficient Cp ligand facilitates Rh-catalyzed annulations with alkynes

2022 ◽  
Author(s):  
Han Gao ◽  
Lingfei Hu ◽  
Yanlei Hu ◽  
Xiangying Lv ◽  
Yanbo Wu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Ligand Effects

The mechanism and origin of CpX ligand effects on Rh-catalyzed annulations with alkynes were investigated by using DFT calculations and the approach of energy decomposition analysis (EDA). The results reveal...

scholarly journals Benchmarking lithium amide versus amine bonding by charge density and energy decomposition analysis arguments

2018 ◽  
Vol 9 (12) ◽  
pp. 3111-3121 ◽  
Author(s):  
Felix Engelhardt ◽  
Christian Maaß ◽  
Diego M. Andrada ◽  
Regine Herbst-Irmer ◽  
Dietmar Stalke
Keyword(s):  
Quantum Theory ◽  
Dft Calculations ◽  
Charge Density ◽  
Decomposition Analysis ◽  
Atoms In Molecules ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Lithium Amide ◽  
Experimental Charge Density ◽  
Amide Versus

We investigated [{(Me2NCH2)2(C4H2N)}Li]2 (1) by means of experimental charge density calculations based on the quantum theory of atoms in molecules (QTAIM) and DFT calculations using energy decomposition analysis (EDA).

Towards energy decomposition analysis for open and closed shell f-elements mono aqua complexes

2013 ◽  
Vol 563 ◽  
pp. 25-29 ◽  
Author(s):  
A. Marjolin ◽  
C. Gourlaouen ◽  
C. Clavaguéra ◽  
J.-P. Dognon ◽  
J.-P. Piquemal
Keyword(s):  
Decomposition Analysis ◽  
Closed Shell ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Aqua Complexes

scholarly journals Energy Decomposition Analysis Method for Metallic Systems

2021 ◽  
Author(s):  
Han Chen ◽  
Chris-Kriton Skylaris
Keyword(s):  
Decomposition Analysis ◽  
Molecular Orbitals ◽  
Energy Decomposition Analysis ◽  
Analysis Method ◽  
Energy Decomposition ◽  
Localized Molecular Orbitals ◽  
Metallic Systems

In this work, we present the first extension of an energy decomposition analysis (EDA) method to metallic systems. We extend the theory of our Hybrid Absolutely Localized Molecular Orbitals (HALMO)...

scholarly journals Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis: Theory and Application to Molecular CO2 Reduction Catalysts

2020 ◽  
Author(s):  
Yuezhi Mao ◽  
Matthias Loipersberger ◽  
Kareesa Kron ◽  
Jeffrey Derrick ◽  
Christopher Chang ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Chemical Reactivity ◽  
Decomposition Analysis ◽  
Substituent Effects ◽  
Co2 Reduction ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Coulombic Interaction ◽  
Model Complexes ◽  
Localized Molecular Orbitals

<p>To facilitate computational investigation of intermolecular interactions in the solution phase, we report the development of ALMO-EDA(solv), a scheme that allows the application of continuum solvent models within the framework of energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs). In this scheme, all the quantum mechanical states involved in the variational EDA procedure are computed with the presence of solvent environment so that solvation effects are incorporated in the evaluation of all its energy components. After validation on several model complexes, we employ ALMO-EDA(solv) to investigate substituent effects on two classes of complexes that are related to electrochemical CO<sub>2</sub> reduction catalysis. For [FeTPP(CO<sub>2</sub>−κC)]<sup>2−</sup> (TPP = tetraphenylporphyrin), we reveal that two ortho substituents which yield most favorable CO2 binding, −N(CH<sub>3</sub>)<sub>3</sub><sup>+</sup> (TMA) and −OH, stabilize the complex via through-structure and through-space mechanisms, respectively. The Coulombic interaction between the positively charged TMA group and activated CO<sub>2</sub> is found to be largely attenuated by the polar solvent. Furthermore, we also provide computational support for the design strategy of utilizing bulky, flexible ligands to stabilize activated CO<sub>2</sub> via long-range Coulomb interactions, which creates biomimetic solvent-inaccessible “pockets” in that electrostatics is unscreened. For the reactant and product complexes associated with the electron transfer from the <i>p</i>-terphenyl radical anion to CO<sub>2</sub> , we demonstrate that the double terminal substitution of <i>p</i>-terphenyl by electron-withdrawing groups considerably strengthens the binding in the product state while moderately weakens that in the reactant state, which are both dominated by the substituent tuning of the electrostatics component. These applications illustrate that this new extension of ALMO-EDA provides a valuable means to unravel the nature of intermolecular interactions and quantify their impacts on chemical reactivity in solution.<br></p>

Sign in / Sign up

Export Citation Format

Share Document