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231224s2016 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23976
|2 doi
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|a eng
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| 100 |
1 |
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|a Anand, Megha
|e verfasserin
|4 aut
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|a Hydrogen bond-aromaticity cooperativity in self-assembling 4-pyridone chains
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|c 2016
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 23.03.2016
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|a Date Revised 07.12.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2015 Wiley Periodicals, Inc.
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|a Self-assembling building blocks like the 4-pyridone can exhibit extraordinary H-bond-aromaticity coupling effects. Computed dissected nucleus independent chemical shifts (NICS(1)zz), natural bond orbital (NBO) charges, and energy decomposition analyses (EDA) for a series of hydrogen (H-) bonded 4-pyridone chains (4-py)n (n = 2 to 8) reveal that H-bonding interactions can polarize the 4-pyridone exocyclic C=O bonds and increase 4n+2 π-electron delocalization in the six-membered ring. The resulting H-bonded 4-pyridone units display enhanced π-aromatic character (both magnetically and energetically) and their corresponding N-H···O=C interactions are strengthened. These π-electron polarization effects do not depend on the relative orientations (co-planar or perpendicular) of the neighboring 4-pyridone units, but increase with the number of H-bonded units
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|a Journal Article
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|a aromaticity
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|a energy decomposition analysis
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|a hydrogen bonding
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|a nucleus independent chemical shifts
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|a self-assembly
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|a Fernández, Israel
|e verfasserin
|4 aut
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|a Schaefer, Henry F
|c 3rd
|e verfasserin
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|a Wu, Judy I-Chia
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 37(2016), 1 vom: 05. Jan., Seite 59-63
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|x 1096-987X
|7 nnns
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| 773 |
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|g volume:37
|g year:2016
|g number:1
|g day:05
|g month:01
|g pages:59-63
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|u http://dx.doi.org/10.1002/jcc.23976
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