scholarly journals Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions

2015 ◽  
Vol 6 (19) ◽  
pp. 3891-3896 ◽  
Author(s):  
Lars Goerigk
Keyword(s):  
Density Functionals ◽  
Dispersion Effects ◽  
London Dispersion

scholarly journals London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study

2019 ◽  
Vol 21 (22) ◽  
pp. 11569-11577 ◽  
Author(s):  
Qing Lu ◽  
Frank Neese ◽  
Giovanni Bistoni
Keyword(s):  
Coupled Cluster ◽  
Local Energy ◽  
Energy Decomposition ◽  
Dispersion Effects ◽  
London Dispersion

The coupled-cluster-based local energy decomposition (LED) analysis is used to elucidate the nature of the TM–alkane interaction in alkane σ-complexes.

scholarly journals London dispersion forces without density distortion: a path to first principles inclusion in density functional theory

2020 ◽  
Vol 224 ◽  
pp. 145-165
Author(s):  
Derk Pieter Kooi ◽  
Paola Gori-Giorgi
Keyword(s):  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
Dispersion Forces ◽  
Density Functionals ◽  
Functional Theory ◽  
Exchange Correlation ◽  
State Densities ◽  
London Dispersion ◽  
London Dispersion Forces

We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange–correlation holes of the isolated fragments.

Understanding and Quantifying London Dispersion Effects in Organometallic Complexes

2018 ◽  
Vol 52 (1) ◽  
pp. 258-266 ◽  
Author(s):  
Markus Bursch ◽  
Eike Caldeweyher ◽  
Andreas Hansen ◽  
Hagen Neugebauer ◽  
Sebastian Ehlert ◽  
...  
Keyword(s):  
Organometallic Complexes ◽  
Dispersion Effects ◽  
London Dispersion

scholarly journals Pinacolone-Alcohol Gas-Phase Solvation Balances as Experimental Dispersion Benchmarks

2020 ◽  
Author(s):  
Charlotte Zimmermann ◽  
Taija L. Fischer ◽  
Martin A. Suhm
Keyword(s):  
Supersonic Jet ◽  
Zero Point ◽  
Energy Difference ◽  
Density Functionals ◽  
Harmonic Frequency ◽  
Point Energy ◽  
Electron Pairs ◽  
London Dispersion ◽  
London Dispersion Forces ◽  
Experimental Dispersion

The influence of distant London dispersion forces on the docking preference of alcohols of different size between the two lone electron pairs of the carbonyl group in pinacolone is explored by infrared spectroscopy of the OH stretching fundamental in supersonic jet expansions of 1:1 solvate complexes. Experimentally, no pronounced tendency of the alcohol to switch from the methyl to the bulkier tert-butyl side with increasing size is found. In all cases, methyl docking dominates by at least a factor of two, whereas DFT-optimized structures suggest a very close balance for the larger alcohols, once corrected by CCSD(T) relative electronic energies. Together with inconsistencies when switching from a C4 to a C5 alcohol, this points at deficiencies of the investigated B3LYP and in particular TPSS functionals even after dispersion correction, which cannot be blamed on zero point energy effects. The search for density functionals which describe the harmonic frequency shift, the structural change and the energy difference between the docking isomers of larger alcohols to unsymmetric ketones in a satisfactory way is open.

scholarly journals Pinacolone-Alcohol Gas-Phase Solvation Balances as Experimental Dispersion Benchmarks

Molecules ◽  
2020 ◽  
Vol 25 (21) ◽  
pp. 5095
Author(s):  
Charlotte Zimmermann ◽  
Taija L. Fischer ◽  
Martin A. Suhm
Keyword(s):  
Supersonic Jet ◽  
Zero Point ◽  
Energy Difference ◽  
Density Functionals ◽  
Harmonic Frequency ◽  
Point Energy ◽  
Electron Pairs ◽  
London Dispersion ◽  
London Dispersion Forces ◽  
Experimental Dispersion

The influence of distant London dispersion forces on the docking preference of alcohols of different size between the two lone electron pairs of the carbonyl group in pinacolone was explored by infrared spectroscopy of the OH stretching fundamental in supersonic jet expansions of 1:1 solvate complexes. Experimentally, no pronounced tendency of the alcohol to switch from the methyl to the bulkier tert-butyl side with increasing size was found. In all cases, methyl docking dominates by at least a factor of two, whereas DFT-optimized structures suggest a very close balance for the larger alcohols, once corrected by CCSD(T) relative electronic energies. Together with inconsistencies when switching from a C4 to a C5 alcohol, this points at deficiencies of the investigated B3LYP and in particular TPSS functionals even after dispersion correction, which cannot be blamed on zero point energy effects. The search for density functionals which describe the harmonic frequency shift, the structural change and the energy difference between the docking isomers of larger alcohols to unsymmetric ketones in a satisfactory way is open.

Density functionals and chemical bond, diatomic molecules

1989 ◽  
Vol 86 ◽  
pp. 853-859 ◽  
Author(s):  
Federico Moscardó ◽  
José Pérez-Jordá ◽  
Emilio San-Fabián
Keyword(s):  
Chemical Bond ◽  
Diatomic Molecules ◽  
Density Functionals
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