Bulletin of the Chemical Society of Ethiopia | Vol.23, Issue.3 | 2017-05-29 | Pages
NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and 1JCH spin-spin coupling constants of 1,9-diaminononane
1H, proton coupled and decoupled 13C, DEPT, HETCOR NMR spectra, the magnitude of one bond 1JCH coupling constants and 13C NMR spin-lattice relaxation time (T1) of 1,9-diaminononane (danon, C9H22N2) have been reported for the first time. 1H, 13C NMR chemical shifts and 1JCH coupling constants of danon have been calculated by means of B3LYP density functional method with 6-311++G(d,p) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties.
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NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and 1JCH spin-spin coupling constants of 1,9-diaminononane
1H, proton coupled and decoupled 13C, DEPT, HETCOR NMR spectra, the magnitude of one bond 1JCH coupling constants and 13C NMR spin-lattice relaxation time (T1) of 1,9-diaminononane (danon, C9H22N2) have been reported for the first time. 1H, 13C NMR chemical shifts and 1JCH coupling constants of danon have been calculated by means of B3LYP density functional method with 6-311++G(d,p) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is able to provide satisfactory results for predicting NMR properties.
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1jch coupling constants of danon 6311gdp basis predicting nmr properties density functional b3lyp method 13c nmr spinlattice relaxation time t1 of 19diaminononane danon c9h22n2 nmr chemical shifts one bond 1jch coupling constants proton coupled and decoupled 13c dept hetcor nmr
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,.NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and 1JCH spin-spin coupling constants of 1,9-diaminononane. 23 (3),.
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