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231223s2008 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.2199
|2 doi
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|a pubmed24n0593.xml
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|a (NLM)18297741
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|b ger
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|e rakwb
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|a eng
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|a Del Bene, Janet E
|e verfasserin
|4 aut
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|a Spin-spin coupling across intramolecular N-H(+)-N hydrogen bonds in models for proton sponges
|b an ab initio investigation
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|c 2008
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 20.05.2008
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a 2008 John Wiley & Sons, Ltd.
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|a Ab initio calculations have been performed to obtain structures and coupling constants (1)J(N-H), (1h)J(H-N), and (2h)J(N-N) for models of proton sponges with symmetric and asymmetric N-H(+)-N intramolecular hydrogen bonds (IMHBs). For a given model, the asymmetric structure has a lower energy, a longer N-N distance, and a hydrogen bond which has a greater deviation from linearity. The computed values of (2h)J(N-N) for the models are significantly less than predicted values based on the distance dependence of (2h)J(N-N) for complexes with intermolecular N-H(+)-N hydrogen bonds. However, the reduced values of (2h)J(N-N) cannot be attributed solely to the distortion of the hydrogen bond in the models, but also reflect differences in s electron populations at the nitrogens in both the ground state and the excited states which couple to it through the Fermi-contact (FC) operator. Values of (2h)J(N-N) for IMHBs can be related quadratically to the N-N distances in the models, and demonstrate that there is no discrepancy between computed values of (2h)J(N-N) at the short N-N distances found in these systems and experimental data for proton sponges
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Protons
|2 NLM
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|a Spin Labels
|2 NLM
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|a Hydrogen
|2 NLM
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|a 7YNJ3PO35Z
|2 NLM
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|a Nitrogen
|2 NLM
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|a N762921K75
|2 NLM
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| 700 |
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|a Alkorta, Ibon
|e verfasserin
|4 aut
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| 700 |
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|a Elguero, José
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 46(2008), 5 vom: 05. Mai, Seite 457-63
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
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|g volume:46
|g year:2008
|g number:5
|g day:05
|g month:05
|g pages:457-63
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|u http://dx.doi.org/10.1002/mrc.2199
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