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Planar or nonplanar: What is the structure of urea in aqueous solution?

Hermida-Ramon, Jose Manuel; Öhrn, Anders LU and Karlström, Gunnar LU (2007) In The Journal of Physical Chemistry Part B 111(39). p.11511-11515
Abstract
A combined quantum chemical statistical mechanical method has been used to study the solvation of urea in water, with emphasis on the structure of urea. The model system consists of three parts: a Hartree-Fock quantum chemical core, 99 water molecules described with a polarizable force-field, and a dielectric continuum. A free-energy profile along the transition of urea from planar to a nonplanar structure is calculated. This mode in aqueous solution is found to be floppy. That is, the structure of urea in water is not well-defined because the planar to nonplanar transition requires an energy of the order of the thermal energy at room temperature. We discuss the implications of this finding for simulation studies of urea in polar... (More)
A combined quantum chemical statistical mechanical method has been used to study the solvation of urea in water, with emphasis on the structure of urea. The model system consists of three parts: a Hartree-Fock quantum chemical core, 99 water molecules described with a polarizable force-field, and a dielectric continuum. A free-energy profile along the transition of urea from planar to a nonplanar structure is calculated. This mode in aqueous solution is found to be floppy. That is, the structure of urea in water is not well-defined because the planar to nonplanar transition requires an energy of the order of the thermal energy at room temperature. We discuss the implications of this finding for simulation studies of urea in polar environments like water and proteins. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
111
issue
39
pages
11511 - 11515
publisher
The American Chemical Society
external identifiers
  • wos:000249838600025
  • scopus:35349029315
ISSN
1520-5207
DOI
10.1021/jp073579x
language
English
LU publication?
yes
id
ecc94ee6-b3b4-46a0-8205-c93e1a584f04 (old id 656008)
date added to LUP
2007-12-12 13:32:57
date last changed
2017-01-01 06:59:38
@article{ecc94ee6-b3b4-46a0-8205-c93e1a584f04,
  abstract     = {A combined quantum chemical statistical mechanical method has been used to study the solvation of urea in water, with emphasis on the structure of urea. The model system consists of three parts: a Hartree-Fock quantum chemical core, 99 water molecules described with a polarizable force-field, and a dielectric continuum. A free-energy profile along the transition of urea from planar to a nonplanar structure is calculated. This mode in aqueous solution is found to be floppy. That is, the structure of urea in water is not well-defined because the planar to nonplanar transition requires an energy of the order of the thermal energy at room temperature. We discuss the implications of this finding for simulation studies of urea in polar environments like water and proteins.},
  author       = {Hermida-Ramon, Jose Manuel and Öhrn, Anders and Karlström, Gunnar},
  issn         = {1520-5207},
  language     = {eng},
  number       = {39},
  pages        = {11511--11515},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Planar or nonplanar: What is the structure of urea in aqueous solution?},
  url          = {http://dx.doi.org/10.1021/jp073579x},
  volume       = {111},
  year         = {2007},
}