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

Thomas Sandberg; Patrik Christoffer Eklund

doi:10.1016/j.comptc.2015.05.023

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

Thomas Sandberg, Patrik Christoffer Eklund

Laboratory of Molecular Science and Engineering

Research output: Contribution to journal › Article › Scientific › peer-review

5 Citations (Scopus)

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.

Original language	Undefined/Unknown
Pages (from-to)	60–63
Number of pages	4
Journal	Computational and Theoretical Chemistry
Volume	1067
DOIs	https://doi.org/10.1016/j.comptc.2015.05.023
Publication status	Published - 2015
MoE publication type	A1 Journal article-refereed

Keywords

DFT-D3
Dispersion
Lignan

Access to Document

10.1016/j.comptc.2015.05.023

Cite this

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title = "The effect of density functional dispersion correction (DFT-D3) on lignans",

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.",

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T1 - The effect of density functional dispersion correction (DFT-D3) on lignans

AU - Sandberg, Thomas

AU - Eklund, Patrik Christoffer

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Y1 - 2015

N2 - 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.

AB - 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.

KW - DFT-D3

KW - Dispersion

KW - Lignan

KW - DFT-D3

KW - Dispersion

KW - Lignan

KW - DFT-D3

KW - Dispersion

KW - Lignan

U2 - 10.1016/j.comptc.2015.05.023

DO - 10.1016/j.comptc.2015.05.023

M3 - Artikel

SN - 2210-271X

VL - 1067

SP - 60

EP - 63

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

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