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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)
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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 (ACS)
external identifiers
  • wos:000249838600025
  • scopus:35349029315
  • pmid:17850134
ISSN
1520-5207
DOI
10.1021/jp073579x
language
English
LU publication?
yes
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
ecc94ee6-b3b4-46a0-8205-c93e1a584f04 (old id 656008)
date added to LUP
2016-04-01 16:14:17
date last changed
2020-11-24 03:50:57
@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 (ACS)},
  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},
  doi          = {10.1021/jp073579x},
  volume       = {111},
  year         = {2007},
}