<b>NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and <sup>1</sup>J<sub>CH</sub> spin-spin coupling constants of 1,9-diaminononane</b>

<b>NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and <sup>1</sup>J<sub>CH</sub> spin-spin coupling constants of 1,9-diaminononane</b>

<sup>1</sup>H, proton coupled and decoupled <sup>13</sup>C, DEPT, HETCOR NMR spectra, the magnitude of one bond <sup>1</sup>J<sub>CH</sub> coupling constants and <sup>13</sup>C NMR spin-lattice relaxation time (T<sub>1</sub>) of...

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Bibliographic Details
Main Authors: Özgür Alver, Cemal Parlak, Mustafa Şenyel
Format: Article
Language:English
Published: Chemical Society of Ethiopia 2009-12-01
Series:Bulletin of the Chemical Society of Ethiopia
Subjects:
1
9-Diaminononane
NMR
GIAO
DFT
Online Access:http://www.ajol.info/index.php/bcse/article/view/47668
id doaj-665bf517b4824e6ebfef70d4d6faba4a
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spelling doaj-665bf517b4824e6ebfef70d4d6faba4a2020-11-24T23:33:05ZengChemical Society of EthiopiaBulletin of the Chemical Society of Ethiopia1011-39241726-801X2009-12-01233437444<b>NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and <sup>1</sup>J<sub>CH</sub> spin-spin coupling constants of 1,9-diaminononane</b>Özgür AlverCemal ParlakMustafa Şenyel<sup>1</sup>H, proton coupled and decoupled <sup>13</sup>C, DEPT, HETCOR NMR spectra, the magnitude of one bond <sup>1</sup>J<sub>CH</sub> coupling constants and <sup>13</sup>C NMR spin-lattice relaxation time (T<sub>1</sub>) of 1,9-diaminononane (danon, C9H22N2) have been reported for the first time. <sup>1</sup>H, <sup>13</sup>C NMR chemical shifts and <sup>1</sup>J<sub>CH</sub> 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.http://www.ajol.info/index.php/bcse/article/view/4766819-DiaminononaneNMRGIAODFT
collection DOAJ
language English
format Article
sources DOAJ
author Özgür Alver
Cemal Parlak
Mustafa Şenyel
spellingShingle Özgür Alver
Cemal Parlak
Mustafa Şenyel
<b>NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and <sup>1</sup>J<sub>CH</sub> spin-spin coupling constants of 1,9-diaminononane</b>
Bulletin of the Chemical Society of Ethiopia
1
9-Diaminononane
NMR
GIAO
DFT
author_facet Özgür Alver
Cemal Parlak
Mustafa Şenyel
author_sort Özgür Alver
title <b>NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and <sup>1</sup>J<sub>CH</sub> spin-spin coupling constants of 1,9-diaminononane</b>
title_short <b>NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and <sup>1</sup>J<sub>CH</sub> spin-spin coupling constants of 1,9-diaminononane</b>
title_full <b>NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and <sup>1</sup>J<sub>CH</sub> spin-spin coupling constants of 1,9-diaminononane</b>
title_fullStr <b>NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and <sup>1</sup>J<sub>CH</sub> spin-spin coupling constants of 1,9-diaminononane</b>
title_full_unstemmed <b>NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and <sup>1</sup>J<sub>CH</sub> spin-spin coupling constants of 1,9-diaminononane</b>
title_sort <b>nmr spectroscopic study and dft calculations of giao nmr shieldings and <sup>1</sup>j<sub>ch</sub> spin-spin coupling constants of 1,9-diaminononane</b>
publisher Chemical Society of Ethiopia
series Bulletin of the Chemical Society of Ethiopia
issn 1011-3924
1726-801X
publishDate 2009-12-01
description <sup>1</sup>H, proton coupled and decoupled <sup>13</sup>C, DEPT, HETCOR NMR spectra, the magnitude of one bond <sup>1</sup>J<sub>CH</sub> coupling constants and <sup>13</sup>C NMR spin-lattice relaxation time (T<sub>1</sub>) of 1,9-diaminononane (danon, C9H22N2) have been reported for the first time. <sup>1</sup>H, <sup>13</sup>C NMR chemical shifts and <sup>1</sup>J<sub>CH</sub> 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.
topic 1
9-Diaminononane
NMR
GIAO
DFT
url http://www.ajol.info/index.php/bcse/article/view/47668
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AT cemalparlak bnmrspectroscopicstudyanddftcalculationsofgiaonmrshieldingsandsup1supjsubchsubspinspincouplingconstantsof19diaminononaneb
AT mustafasenyel bnmrspectroscopicstudyanddftcalculationsofgiaonmrshieldingsandsup1supjsubchsubspinspincouplingconstantsof19diaminononaneb
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