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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.4731
|2 doi
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|a pubmed24n0938.xml
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|a (DE-627)NLM281617538
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|a (NLM)29504638
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|a DE-627
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|c DE-627
|e rakwb
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|a eng
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| 100 |
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|a Semenov, Valentin A
|e verfasserin
|4 aut
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|a Substitution effects in the 15 N NMR chemical shifts of heterocyclic azines evaluated at the GIAO-DFT level
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|c 2018
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|a Text
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|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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|2 rdacarrier
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2018 John Wiley & Sons, Ltd.
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|a A systematic study of the accuracy factors for the computation of 15 N NMR chemical shifts in comparison with available experiment in the series of 72 diverse heterocyclic azines substituted with a classical series of substituents (CH3 , F, Cl, Br, NH2 , OCH3 , SCH3 , COCH3 , CONH2 , COOH, and CN) providing marked electronic σ- and π-electronic effects and strongly affecting 15 N NMR chemical shifts is performed. The best computational scheme for heterocyclic azines at the DFT level was found to be KT3/pcS-3//pc-2 (IEF-PCM). A vast amount of unknown 15 N NMR chemical shifts was predicted using the best computational protocol for substituted heterocyclic azines, especially for trizine, tetrazine, and pentazine where experimental 15 N NMR chemical shifts are almost totally unknown throughout the series. It was found that substitution effects in the classical series of substituents providing typical σ- and π-electronic effects followed the expected trends, as derived from the correlations of experimental and calculated 15 N NMR chemical shifts with Swain-Lupton's F and R constants
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|a Journal Article
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|a 15N NMR
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4 |
|a DFT functionals
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4 |
|a GIAO-DFT
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4 |
|a basis sets
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4 |
|a heterocyclic azines
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4 |
|a locally dense basis set scheme
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| 650 |
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4 |
|a substitution effects
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1 |
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|a Samultsev, Dmitry O
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Krivdin, Leonid B
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Magnetic resonance in chemistry : MRC
|d 1985
|g 56(2018), 8 vom: 07. Aug., Seite 767-774
|w (DE-627)NLM098179667
|x 1097-458X
|7 nnns
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| 773 |
1 |
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|g volume:56
|g year:2018
|g number:8
|g day:07
|g month:08
|g pages:767-774
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|u http://dx.doi.org/10.1002/mrc.4731
|3 Volltext
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