Investigation of H-1 NMR Chemical Shifts of Organic Dye with Hydrogen Bonds and Ring Currents

Title
Investigation of H-1 NMR Chemical Shifts of Organic Dye with Hydrogen Bonds and Ring Currents
Author(s)
박성수[박성수]원용선[원용선]이우진[이우진]김재홍
Keywords
2ND-ORDER OPTICAL NONLINEARITIES; LUMINESCENT SOLAR CONCENTRATORS; AB-INITIO; MAGNETIC-PROPERTIES; AROMATICITY; SYSTEMS; PLANAR; NICS; DCM; DERIVATIVES
Issue Date
201103
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF PHYSICAL CHEMISTRY A, v.115, no.13, pp.2830 - 2836
Abstract
The H-1 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 GlAO/B3LYP/6-311++G(d, p)//B3LYP/6-311++G(d,p) level of theory. Moreover, the intramolecular rotational barriers of the molecules were calcu lated 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 H-1 NMR spectra were reproduced by experiments for the comparison with computationally constructed data. Our results suggest a good guideline in interpreting H-1 NMR chemical shifts using computational methods and furthermore a reliable perspective for designing molecular structures.
URI
http://hdl.handle.net/YU.REPOSITORY/25525http://dx.doi.org/10.1021/jp110176c
ISSN
1089-5639
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공과대학 > 화학공학부 > Articles
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