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- W2034143892 abstract "Abstract The magnitude of one bond and long-range coupling constants ( n J HH and n J CH ) in isomeric cyanopyridines-( 1 , 2 , 3 ), methyl-( 4 , 5 , 6 , 7 ), 3-ethyl-( 8 ), chloro-( 9 ), 3-bromo-( 10 ), acetyl-( 11 , 12 ), 5-ethoxycarbonyl-( 13 ) and 4-(4′-pyridyl)-( 14 ) derivatives of 2-cyanopyridines were determined in CDCl 3 . The Density Functional Theory/Gauge Including Atomic Orbitals (GIAO/DFT) calculation was employed for the estimation of proton or carbon chemical shifts and coupling constants ( n J HH and n J CH ) and the calculated NMR data compared with the experimental NMR data. The experimental values of n J HH and n J CH in derivatives of 2-cyanopyridines 1 – 14 are discussed with respect to the corresponding data in previously reported compounds and compared with values obtained from GIAO/DFT calculations and iterative simulation using gNMR software. Assignments of proton and carbon chemical shifts were achieved using one- and two-dimensional NMR techniques, such as 1D NOE difference, COSY, long-range COSY, gHMBC and gHMQC." @default.
- W2034143892 created "2016-06-24" @default.
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- W2034143892 date "2006-02-01" @default.
- W2034143892 modified "2023-09-25" @default.
- W2034143892 title "One-bond and long-range coupling constants of substituted 2-cyanopyridines. GIAO/DFT calculations of proton and carbon chemical shifts and coupling constants" @default.
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- W2034143892 doi "https://doi.org/10.1016/j.molstruc.2005.07.003" @default.
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