Transcription of Analyzing and Interpreting NMR Spin-Spin Coupling ...
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Analyzing and Interpreting NMR Spin-Spin Coupling ...
Research: Science and Education156 Journal of Chemical Education Vol. 84 No. 1 January 2007 pedagogical value of computational chemistry in thechemistry curriculum, in particular the value of first-prin-ciples calculations of NMR chemical shifts (1, 2), has beenpreviously pointed out in this Journal. Emphasis has beenput on providing recipes for addressing well-defined prob-lems computationally and on comparing experimental withcalculated data. These are important ingredients that can en-able students to support their future (usually experimental)graduate research projects with their own calculations, to geta feeling about the accuracy that can be achieved, and to beable to assess the quality of published theoretical data. Quan-tum chemistry is now a component of many graduate researchprojects. Introducing students to the power and the limita-tions of quantum chemical methods, and to the theoreticalbackground, is therefore an important aspect of a modernchemistry spectroscopy is one of the most important experi-mental techniques since it is able to provide useful informa-tion about the electronic and geometric structures of a widevariety of systems investigated in organic and inorganic chem-istry.
Research: Science and Education 156 Journal of Chemical Education • Vol. 84 No. 1 January 2007 • www.JCE.DivCHED.org The pedagogical value of computational chemistry in the chemistry curriculum, in particular the value of first-prin-
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