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231223s2005 xx ||||| 00| ||eng c |
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|a pubmed25n0518.xml
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|a (DE-627)NLM155252143
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|a (NLM)15880803
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Xue, Ying
|e verfasserin
|4 aut
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|a DFT study and Monte Carlo simulation on proton transfers of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water
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|c 2005
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 26.07.2005
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|a Date Revised 23.05.2005
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Density functional theory (DFT) and Monte Carlo (MC) simulation with free energy perturbation (FEP) techniques have been used to study the tautomeric proton transfer reaction of 2-amino-2-oxazoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline in the gas phase and in water. Two reaction pathways were considered: the direct and water-assisted transfers. The optimized structures and thermodynamic properties of stationary points for the title reaction system in the gas phase were calculated at the B3LYP/6-311+G(d, p) level of theory. The potential energy profiles along the minimum energy path in the gas phase and in water were obtained. The study of the solvent effect of water on the proton transfer of 2-amino-2-oxozoline, 2-amino-2-thiazoline, and 2-amino-2-imidazoline indicates that water as a solvent is favorable for the water-assisted process and slows down the rate of the direct transfer pathway
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|a Journal Article
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1 |
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|a Kim, Chan Kyung
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Guo, Yong
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Xie, Dai Qian
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Yan, Guo Sen
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 26(2005), 10 vom: 30. Juli, Seite 994-1005
|w (DE-627)NLM098138448
|x 0192-8651
|7 nnns
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| 773 |
1 |
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|g volume:26
|g year:2005
|g number:10
|g day:30
|g month:07
|g pages:994-1005
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|a GBV_ILN_350
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| 951 |
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|a AR
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| 952 |
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|d 26
|j 2005
|e 10
|b 30
|c 07
|h 994-1005
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