The effect of density functional dispersion correction (DFT-D3) on lignans

A1 Journal article (refereed)


Internal Authors/Editors


Publication Details

List of Authors: Thomas Sandberg, Patrik Eklund
Publisher: ELSEVIER SCIENCE BV
Publication year: 2015
Journal: Computational and Theoretical Chemistry
Journal acronym: COMPUT THEOR CHEM
Volume number: 1067
Start page: 60
End page: 63
Number of pages: 4
ISSN: 2210-271X


Abstract

The structures of the naturally occurring lignan hydroxymatairesinol (HMR) and TADDOL-like alpha-conidendrin-based chiral 1,4-diols (LIGNOLs) have been studied at DFT/B3LYP/TZVP level of theory, for the first time applying the density functional dispersion correction (DFT-D3) and employing the BJ-damping (-D3(BJ)). This study establishes the necessity of treating the dispersion interactions properly in DFT optimizations. Several of the conformers received were not found in previous studies and the 4Ph4 structure received applying 133 is now published for the first time as a quantum chemically optimized structure. (C) 2015 Elsevier B.V. All rights reserved.


Keywords

DFT-D3, Dispersion, Lignan

Last updated on 2019-20-11 at 02:56