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

Molekylääritieteen ja -tekniikan laboratorio

Tutkimustuotos: Lehtiartikkeli › Artikkeli › Tieteellinen › vertaisarvioitu

6 Sitaatiot (Scopus)

Abstrakti

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.

Alkuperäiskieli	Ei tiedossa
Sivut	60–63
Sivumäärä	4
Julkaisu	Computational and Theoretical Chemistry
Vuosikerta	1067
DOI - pysyväislinkit	https://doi.org/10.1016/j.comptc.2015.05.023
Tila	Julkaistu - 2015
OKM-julkaisutyyppi	A1 Julkaistu artikkeli, soviteltu

Keywords

DFT-D3
Dispersion
Lignan

Pääsy asiakirjaan

10.1016/j.comptc.2015.05.023

Viittausmuodot

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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.",

keywords = "DFT-D3, Dispersion, Lignan, DFT-D3, Dispersion, Lignan, DFT-D3, Dispersion, Lignan",

author = "Thomas Sandberg and Eklund, {Patrik Christoffer}",

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year = "2015",

doi = "10.1016/j.comptc.2015.05.023",

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volume = "1067",

pages = "60–63",

journal = "Computational and Theoretical Chemistry",

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TY - JOUR

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

AU - Sandberg, Thomas

AU - Eklund, Patrik Christoffer

N1 - fyke iok

PY - 2015

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

ER -