The influence of intermolecular interactions on the electron-density distribution. A comparison of experimental and theoretical results for a-oxalic acid dihydrate

P.C.M. Krijn; H Graafsma; D. Feil

doi:10.1107/S0108768188005907

The influence of intermolecular interactions on the electron-density distribution. A comparison of experimental and theoretical results for a-oxalic acid dihydrate

P.C.M. Krijn, H Graafsma, D. Feil

Research output: Contribution to journal › Article › Academic

6 Citations (Scopus)

77 Downloads (Pure)

Abstract

The experimental electron-density distribution in a~toxalic acid dihydrate, a-C2H204.2H20, as measured by Dam, Harkema & Feil [Acta Cryst. (1983), B39, 760-768], is compared with results from a theoretical density-functional calculation, with a local approximation to exchange and correlation. The agreement between the multipole-refined experimental and the refined vibrationally averaged theoretical electrondensity distribution improves significantly when taking into account the effects of hydrogen bonding and crystal environment. A comparison of structure factors based on the experimental electron-density distribution with those based on the vibrationally averaged theoretical molecular-density distributions, yielded an R factor of 1.3%. Inclusion of the effects of hydrogen bonding in the theoretical model lowered the R factor to 1.1%. When the effects of the crystal environment were taken into account, a further lowering to 1.0% resulted.

Original language	English
Pages (from-to)	609-616
Journal	Acta crystallographica. Section B: Structural science
Volume	44
DOIs	https://doi.org/10.1107/S0108768188005907
Publication status	Published - 1988

Keywords

IR-59221

Access to Document

10.1107/S0108768188005907

Krijn88influence
open
Final published version, 946 KB

Fingerprint Dive into the research topics of 'The influence of intermolecular interactions on the electron-density distribution. A comparison of experimental and theoretical results for a-oxalic acid dihydrate'. Together they form a unique fingerprint.

Cite this

@article{18e684d5b3dd41deb3df695f68f7fafd,

title = "The influence of intermolecular interactions on the electron-density distribution. A comparison of experimental and theoretical results for a-oxalic acid dihydrate",

abstract = "The experimental electron-density distribution in a~toxalic acid dihydrate, a-C2H204.2H20, as measured by Dam, Harkema & Feil [Acta Cryst. (1983), B39, 760-768], is compared with results from a theoretical density-functional calculation, with a local approximation to exchange and correlation. The agreement between the multipole-refined experimental and the refined vibrationally averaged theoretical electrondensity distribution improves significantly when taking into account the effects of hydrogen bonding and crystal environment. A comparison of structure factors based on the experimental electron-density distribution with those based on the vibrationally averaged theoretical molecular-density distributions, yielded an R factor of 1.3%. Inclusion of the effects of hydrogen bonding in the theoretical model lowered the R factor to 1.1%. When the effects of the crystal environment were taken into account, a further lowering to 1.0% resulted.",

keywords = "IR-59221",

author = "P.C.M. Krijn and H Graafsma and D. Feil",

year = "1988",

doi = "10.1107/S0108768188005907",

language = "English",

volume = "44",

pages = "609--616",

journal = "Acta crystallographica. Section B: Structural science, crystal engineering and materials",

issn = "2052-5192",

publisher = "Wiley",

}

TY - JOUR

T1 - The influence of intermolecular interactions on the electron-density distribution. A comparison of experimental and theoretical results for a-oxalic acid dihydrate

AU - Krijn, P.C.M.

AU - Graafsma, H

AU - Feil, D.

PY - 1988

Y1 - 1988

N2 - The experimental electron-density distribution in a~toxalic acid dihydrate, a-C2H204.2H20, as measured by Dam, Harkema & Feil [Acta Cryst. (1983), B39, 760-768], is compared with results from a theoretical density-functional calculation, with a local approximation to exchange and correlation. The agreement between the multipole-refined experimental and the refined vibrationally averaged theoretical electrondensity distribution improves significantly when taking into account the effects of hydrogen bonding and crystal environment. A comparison of structure factors based on the experimental electron-density distribution with those based on the vibrationally averaged theoretical molecular-density distributions, yielded an R factor of 1.3%. Inclusion of the effects of hydrogen bonding in the theoretical model lowered the R factor to 1.1%. When the effects of the crystal environment were taken into account, a further lowering to 1.0% resulted.

AB - The experimental electron-density distribution in a~toxalic acid dihydrate, a-C2H204.2H20, as measured by Dam, Harkema & Feil [Acta Cryst. (1983), B39, 760-768], is compared with results from a theoretical density-functional calculation, with a local approximation to exchange and correlation. The agreement between the multipole-refined experimental and the refined vibrationally averaged theoretical electrondensity distribution improves significantly when taking into account the effects of hydrogen bonding and crystal environment. A comparison of structure factors based on the experimental electron-density distribution with those based on the vibrationally averaged theoretical molecular-density distributions, yielded an R factor of 1.3%. Inclusion of the effects of hydrogen bonding in the theoretical model lowered the R factor to 1.1%. When the effects of the crystal environment were taken into account, a further lowering to 1.0% resulted.

KW - IR-59221

U2 - 10.1107/S0108768188005907

DO - 10.1107/S0108768188005907

M3 - Article

VL - 44

SP - 609

EP - 616

JO - Acta crystallographica. Section B: Structural science, crystal engineering and materials

JF - Acta crystallographica. Section B: Structural science, crystal engineering and materials

SN - 2052-5192

ER -