On the variation of bond length during large-amplitude bending from electron diffraction: the case of CaCl2

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

All geometrical parameters, including bond lengths, are influenced by large-amplitude vibrations. The magnitude of this effect was examined for metal dihalides performing large-amplitude bending motions, using CaCl2 as an example. By using quantum chemical calculations it was shown that the effect of bending on the bond length is very sensitive to the choice of basis set. A dynamic electron diffraction analysis, augmented with quantum chemical calculations, revealed that the effect of bending on the bond length is of moderate magnitude within experimental error. This fact contrasts with the consequences of other motions, in particular stretching, that must always be accounted for in any meaningful comparison of experimental and computed structures.

Original languageEnglish
Pages (from-to)213-219
Number of pages7
JournalJournal of Molecular Structure
Volume326
Issue numberC
DOIs
Publication statusPublished - Sep 29 1994

Fingerprint

Bond length
Electron diffraction
electron diffraction
Electrons
Vibration
Metals
Stretching
vibration
metals

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Science (miscellaneous)
  • Atomic and Molecular Physics, and Optics

Cite this

@article{419e730aa9a34ec0be06f6bc5d036afd,
title = "On the variation of bond length during large-amplitude bending from electron diffraction: the case of CaCl2",
abstract = "All geometrical parameters, including bond lengths, are influenced by large-amplitude vibrations. The magnitude of this effect was examined for metal dihalides performing large-amplitude bending motions, using CaCl2 as an example. By using quantum chemical calculations it was shown that the effect of bending on the bond length is very sensitive to the choice of basis set. A dynamic electron diffraction analysis, augmented with quantum chemical calculations, revealed that the effect of bending on the bond length is of moderate magnitude within experimental error. This fact contrasts with the consequences of other motions, in particular stretching, that must always be accounted for in any meaningful comparison of experimental and computed structures.",
author = "M. Hargittai and T. Veszpr{\'e}mi and T. Pasinszki",
year = "1994",
month = "9",
day = "29",
doi = "10.1016/0022-2860(94)08327-4",
language = "English",
volume = "326",
pages = "213--219",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",
number = "C",

}

TY - JOUR

T1 - On the variation of bond length during large-amplitude bending from electron diffraction

T2 - the case of CaCl2

AU - Hargittai, M.

AU - Veszprémi, T.

AU - Pasinszki, T.

PY - 1994/9/29

Y1 - 1994/9/29

N2 - All geometrical parameters, including bond lengths, are influenced by large-amplitude vibrations. The magnitude of this effect was examined for metal dihalides performing large-amplitude bending motions, using CaCl2 as an example. By using quantum chemical calculations it was shown that the effect of bending on the bond length is very sensitive to the choice of basis set. A dynamic electron diffraction analysis, augmented with quantum chemical calculations, revealed that the effect of bending on the bond length is of moderate magnitude within experimental error. This fact contrasts with the consequences of other motions, in particular stretching, that must always be accounted for in any meaningful comparison of experimental and computed structures.

AB - All geometrical parameters, including bond lengths, are influenced by large-amplitude vibrations. The magnitude of this effect was examined for metal dihalides performing large-amplitude bending motions, using CaCl2 as an example. By using quantum chemical calculations it was shown that the effect of bending on the bond length is very sensitive to the choice of basis set. A dynamic electron diffraction analysis, augmented with quantum chemical calculations, revealed that the effect of bending on the bond length is of moderate magnitude within experimental error. This fact contrasts with the consequences of other motions, in particular stretching, that must always be accounted for in any meaningful comparison of experimental and computed structures.

UR - http://www.scopus.com/inward/record.url?scp=0000446172&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000446172&partnerID=8YFLogxK

U2 - 10.1016/0022-2860(94)08327-4

DO - 10.1016/0022-2860(94)08327-4

M3 - Article

AN - SCOPUS:0000446172

VL - 326

SP - 213

EP - 219

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

IS - C

ER -