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• W2324372229 endingPage "2836" @default.
• W2324372229 startingPage "2830" @default.
• W2324372229 abstract "The (1)H NMR chemical shifts were theoretically computed for the organic dyes 2-(2,6-dimethyl-4H-pyran-4-ylidene)-malononitrile (1), cyano-(2,6-dimethyl-4H-pyran-4-ylidene)-acetic acid methyl ester (2), 2-(2,6-bis(4-(dimethylamino)styryl)-4H-pyran-4-ylidene)-malononitrile (3), and methyl 2-(2,6-bis(4-(dimethylamino)styryl)-4H-pyran-4-ylidene)-2-cyanoacetate (4) at the GIAO/B3LYP/6-311++G(d,p)//B3LYP/6-311++G(d,p) level of theory. Moreover, the intramolecular rotational barriers of the molecules were calculated to evaluate the internal flexibility with respect to the torsional degrees of freedom, and the nuclear-independent chemical shifts (NICS) were employed to analyze the ring currents. The difference was explained in terms of intramolecular hydrogen bonds and ring currents of the molecules. The (1)H NMR spectra were reproduced by experiments for the comparison with computationally constructed data. Our results suggest a good guideline in interpreting (1)H NMR chemical shifts using computational methods and furthermore a reliable perspective for designing molecular structures." @default.
• W2324372229 created "2016-06-24" @default.
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• W2324372229 date "2011-03-15" @default.
• W2324372229 modified "2023-09-27" @default.
• W2324372229 title "Investigation of 1H NMR Chemical Shifts of Organic Dye with Hydrogen Bonds and Ring Currents" @default.
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• W2324372229 doi "https://doi.org/10.1021/jp110176c" @default.
• W2324372229 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21405053" @default.
• W2324372229 hasPublicationYear "2011" @default.
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