Hydration of trimethylamine-N-oxide and of dimethyldodecylamine-N-oxide: An ab initio study
Kocherbitov, Vitaly LU ; Veryazov, Valera LU
and Söderman, Olle
LU
(2007)
In Journal of molecular structure. Theochem
808(1-3).
p.111-118
- Abstract
- Density functional theory (B3LYP) calculations of the hydration of trimethylamine-N-oxide (TMAO) and a surfactant dimethyldodecylamine-N-oxide (DDAO) are reported. Hydrogen-bonded complexes of DDAO with up to three water molecules and of TMAO with up to five water molecules are studied. Interactions of both TMAO and DDAO with water give rise to the binding energies that are much higher than that in the water dimer. A significant charge transfer from amine oxide to water is observed. Energies of water-water interactions increase in the presence of amine oxides. The hydration number of TMAO in the hydrogen bonded complexes is shown to be three. The energies of amine oxide-water interactions in the hydrogen bonded complexes have been analyzed... (More)
- Density functional theory (B3LYP) calculations of the hydration of trimethylamine-N-oxide (TMAO) and a surfactant dimethyldodecylamine-N-oxide (DDAO) are reported. Hydrogen-bonded complexes of DDAO with up to three water molecules and of TMAO with up to five water molecules are studied. Interactions of both TMAO and DDAO with water give rise to the binding energies that are much higher than that in the water dimer. A significant charge transfer from amine oxide to water is observed. Energies of water-water interactions increase in the presence of amine oxides. The hydration number of TMAO in the hydrogen bonded complexes is shown to be three. The energies of amine oxide-water interactions in the hydrogen bonded complexes have been analyzed using differential energetic parameters analogous to the parameters measured in calorimetric experiments. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1026560
- author
- Kocherbitov, Vitaly
LU
; Veryazov, Valera
LU
and Söderman, Olle
LU
- organization
- publishing date
- 2007
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- MOLECULAR-DYNAMICS SIMULATION, hydrogen bond, water, DFT, SOLUTES, DDAO, TMAO, D-GLUCOSIDE/WATER SYSTEM, CRYSTAL-STRUCTURE, PHASE-DIAGRAM
- in
- Journal of molecular structure. Theochem
- volume
- 808
- issue
- 1-3
- pages
- 111 - 118
- publisher
- Elsevier
- external identifiers
-
- wos:000246334000014
- scopus:33947702059
- ISSN
- 0166-1280
- DOI
- 10.1016/j.theochem.2006.12.043
- 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), Physical Chemistry 1 (S) (011001006)
- id
- 3ae091c0-5764-4800-a8bf-0e20a52df916 (old id 1026560)
- date added to LUP
- 2016-04-01 16:31:07
- date last changed
- 2023-04-08 06:17:59
@article{3ae091c0-5764-4800-a8bf-0e20a52df916,
abstract = {{Density functional theory (B3LYP) calculations of the hydration of trimethylamine-N-oxide (TMAO) and a surfactant dimethyldodecylamine-N-oxide (DDAO) are reported. Hydrogen-bonded complexes of DDAO with up to three water molecules and of TMAO with up to five water molecules are studied. Interactions of both TMAO and DDAO with water give rise to the binding energies that are much higher than that in the water dimer. A significant charge transfer from amine oxide to water is observed. Energies of water-water interactions increase in the presence of amine oxides. The hydration number of TMAO in the hydrogen bonded complexes is shown to be three. The energies of amine oxide-water interactions in the hydrogen bonded complexes have been analyzed using differential energetic parameters analogous to the parameters measured in calorimetric experiments.}},
author = {{Kocherbitov, Vitaly and Veryazov, Valera and Söderman, Olle}},
issn = {{0166-1280}},
keywords = {{MOLECULAR-DYNAMICS SIMULATION; hydrogen bond; water; DFT; SOLUTES; DDAO; TMAO; D-GLUCOSIDE/WATER SYSTEM; CRYSTAL-STRUCTURE; PHASE-DIAGRAM}},
language = {{eng}},
number = {{1-3}},
pages = {{111--118}},
publisher = {{Elsevier}},
series = {{Journal of molecular structure. Theochem}},
title = {{Hydration of trimethylamine-N-oxide and of dimethyldodecylamine-N-oxide: An ab initio study}},
url = {{http://dx.doi.org/10.1016/j.theochem.2006.12.043}},
doi = {{10.1016/j.theochem.2006.12.043}},
volume = {{808}},
year = {{2007}},
}