A symmetric hydrogen bond revisited: potassium hydrogen maleate by variable temperature, variable pressure neutron diffraction and plane-wave DFT methods.

Lynne Thomas, Chick Wilson, Carole A Morrison

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

The symmetric hydrogen bond in potassium hydrogen maleate has been re-investigated by diffraction and computational methods. Single crystal neutron diffraction under varying temperature (30–295 K) and pressure (ambient-4 kbar) confirmed the crystallographically-constrained symmetric disposition of the hydrogen atom in the short, strong hydrogen bond for each of eight sets of (p,T) conditions. Plane-wave DFT calculations show the hydrogen atom still to occupy this symmetric position even when crystallographic symmetry is removed, in stark contrast to the results from isolated molecule ab initio calculations. These results demonstrate that the symmetric (or close to symmetric) nature of this hydrogen bond is intrinsic.
Original languageEnglish
Pages (from-to)102-108
Number of pages8
JournalChemical Physics Letters
Volume381
DOIs
Publication statusPublished - 2003

Fingerprint

maleates
Neutron diffraction
Discrete Fourier transforms
neutron diffraction
potassium
Potassium
Hydrogen bonds
plane waves
hydrogen bonds
Hydrogen
hydrogen atoms
hydrogen
Atoms
Computational methods
Temperature
temperature
Diffraction
Single crystals
Molecules
single crystals

Cite this

@article{6885c02624a34eadb890b916760b101c,
title = "A symmetric hydrogen bond revisited: potassium hydrogen maleate by variable temperature, variable pressure neutron diffraction and plane-wave DFT methods.",
abstract = "The symmetric hydrogen bond in potassium hydrogen maleate has been re-investigated by diffraction and computational methods. Single crystal neutron diffraction under varying temperature (30–295 K) and pressure (ambient-4 kbar) confirmed the crystallographically-constrained symmetric disposition of the hydrogen atom in the short, strong hydrogen bond for each of eight sets of (p,T) conditions. Plane-wave DFT calculations show the hydrogen atom still to occupy this symmetric position even when crystallographic symmetry is removed, in stark contrast to the results from isolated molecule ab initio calculations. These results demonstrate that the symmetric (or close to symmetric) nature of this hydrogen bond is intrinsic.",
author = "Lynne Thomas and Chick Wilson and Morrison, {Carole A}",
year = "2003",
doi = "10.1016/j.cplett.2003.09.055",
language = "English",
volume = "381",
pages = "102--108",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

TY - JOUR

T1 - A symmetric hydrogen bond revisited: potassium hydrogen maleate by variable temperature, variable pressure neutron diffraction and plane-wave DFT methods.

AU - Thomas, Lynne

AU - Wilson, Chick

AU - Morrison, Carole A

PY - 2003

Y1 - 2003

N2 - The symmetric hydrogen bond in potassium hydrogen maleate has been re-investigated by diffraction and computational methods. Single crystal neutron diffraction under varying temperature (30–295 K) and pressure (ambient-4 kbar) confirmed the crystallographically-constrained symmetric disposition of the hydrogen atom in the short, strong hydrogen bond for each of eight sets of (p,T) conditions. Plane-wave DFT calculations show the hydrogen atom still to occupy this symmetric position even when crystallographic symmetry is removed, in stark contrast to the results from isolated molecule ab initio calculations. These results demonstrate that the symmetric (or close to symmetric) nature of this hydrogen bond is intrinsic.

AB - The symmetric hydrogen bond in potassium hydrogen maleate has been re-investigated by diffraction and computational methods. Single crystal neutron diffraction under varying temperature (30–295 K) and pressure (ambient-4 kbar) confirmed the crystallographically-constrained symmetric disposition of the hydrogen atom in the short, strong hydrogen bond for each of eight sets of (p,T) conditions. Plane-wave DFT calculations show the hydrogen atom still to occupy this symmetric position even when crystallographic symmetry is removed, in stark contrast to the results from isolated molecule ab initio calculations. These results demonstrate that the symmetric (or close to symmetric) nature of this hydrogen bond is intrinsic.

UR - http://dx.doi.org/10.1016/j.cplett.2003.09.055

U2 - 10.1016/j.cplett.2003.09.055

DO - 10.1016/j.cplett.2003.09.055

M3 - Article

VL - 381

SP - 102

EP - 108

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -