Carbohydrate-aromatic π interactions

A test of density functionals and the DFT-D method

Rajesh K. Raju, Anitha Ramraj, Ian H. Hillier, Mark A. Vincent, Neil A. Burton

Research output: Contribution to journalArticle

50 Citations (Scopus)

Abstract

The performance of a number of computational approaches based upon density functional theory (DFT) for the accurate description of carbohydrate-π interactions is described. A database containing interaction energies of a small number of representative complexes, computed at a high ab initio level, is described, and is used to judge 18 different density functionals including the M05 and M06 families as well as the DFT method augmented with empirical dispersive corrections (DFT-D). The DFT-D method and the M06 functionals are found to perform particularly well, whilst traditional functionals such as B3LYP perform poorly. The interaction energies for 23 sugar-aromatic complexes calculated by the DFT-D method are compared with the values from the 18 functionals. Again, the M06 class of functional is found to be superior.

Original languageEnglish
Pages (from-to)3411-3416
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume11
Issue number18
DOIs
Publication statusPublished - 2009
Externally publishedYes

Fingerprint

carbohydrates
functionals
Density functional theory
Carbohydrates
density functional theory
interactions
Databases
sugars
Sugars
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Carbohydrate-aromatic π interactions : A test of density functionals and the DFT-D method. / Raju, Rajesh K.; Ramraj, Anitha; Hillier, Ian H.; Vincent, Mark A.; Burton, Neil A.

In: Physical Chemistry Chemical Physics, Vol. 11, No. 18, 2009, p. 3411-3416.

Research output: Contribution to journalArticle

Raju, Rajesh K. ; Ramraj, Anitha ; Hillier, Ian H. ; Vincent, Mark A. ; Burton, Neil A. / Carbohydrate-aromatic π interactions : A test of density functionals and the DFT-D method. In: Physical Chemistry Chemical Physics. 2009 ; Vol. 11, No. 18. pp. 3411-3416.
@article{598ee79b8f5c44269f724def0173eeee,
title = "Carbohydrate-aromatic π interactions: A test of density functionals and the DFT-D method",
abstract = "The performance of a number of computational approaches based upon density functional theory (DFT) for the accurate description of carbohydrate-π interactions is described. A database containing interaction energies of a small number of representative complexes, computed at a high ab initio level, is described, and is used to judge 18 different density functionals including the M05 and M06 families as well as the DFT method augmented with empirical dispersive corrections (DFT-D). The DFT-D method and the M06 functionals are found to perform particularly well, whilst traditional functionals such as B3LYP perform poorly. The interaction energies for 23 sugar-aromatic complexes calculated by the DFT-D method are compared with the values from the 18 functionals. Again, the M06 class of functional is found to be superior.",
author = "Raju, {Rajesh K.} and Anitha Ramraj and Hillier, {Ian H.} and Vincent, {Mark A.} and Burton, {Neil A.}",
year = "2009",
doi = "10.1039/b822877a",
language = "English",
volume = "11",
pages = "3411--3416",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "18",

}

TY - JOUR

T1 - Carbohydrate-aromatic π interactions

T2 - A test of density functionals and the DFT-D method

AU - Raju, Rajesh K.

AU - Ramraj, Anitha

AU - Hillier, Ian H.

AU - Vincent, Mark A.

AU - Burton, Neil A.

PY - 2009

Y1 - 2009

N2 - The performance of a number of computational approaches based upon density functional theory (DFT) for the accurate description of carbohydrate-π interactions is described. A database containing interaction energies of a small number of representative complexes, computed at a high ab initio level, is described, and is used to judge 18 different density functionals including the M05 and M06 families as well as the DFT method augmented with empirical dispersive corrections (DFT-D). The DFT-D method and the M06 functionals are found to perform particularly well, whilst traditional functionals such as B3LYP perform poorly. The interaction energies for 23 sugar-aromatic complexes calculated by the DFT-D method are compared with the values from the 18 functionals. Again, the M06 class of functional is found to be superior.

AB - The performance of a number of computational approaches based upon density functional theory (DFT) for the accurate description of carbohydrate-π interactions is described. A database containing interaction energies of a small number of representative complexes, computed at a high ab initio level, is described, and is used to judge 18 different density functionals including the M05 and M06 families as well as the DFT method augmented with empirical dispersive corrections (DFT-D). The DFT-D method and the M06 functionals are found to perform particularly well, whilst traditional functionals such as B3LYP perform poorly. The interaction energies for 23 sugar-aromatic complexes calculated by the DFT-D method are compared with the values from the 18 functionals. Again, the M06 class of functional is found to be superior.

UR - http://www.scopus.com/inward/record.url?scp=65349177740&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=65349177740&partnerID=8YFLogxK

U2 - 10.1039/b822877a

DO - 10.1039/b822877a

M3 - Article

VL - 11

SP - 3411

EP - 3416

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 18

ER -