Modeling substituent-dependence of the twist and shielding in a series of 4-substituted N-(4-nitrobenzylidene) anilines

V Proks, M Holík

文献索引：Proks, Vladimir; Holik, Miroslav Collection of Czechoslovak Chemical Communications, 2004 , vol. 69, # 8 p. 1566 - 1576

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被引用次数: 7

摘要

Abstract A series of 15 4-substituted N-(4-nitrobenzylidene) anilines was synthesized and studied by 1 H NMR spectroscopy. Their ab initio calculated geometries and the shielding as expressed by aromatic ring currents were used in correlation analysis. The geometries were fully optimized using density functional theory B3LYP/6-311G** approaches. For the determination of the ring current contribution to the shielding of azomethine hydrogens H ...