Spreadsheet-Based Computational Predictions of Isotope Effects
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"The focus of this chapter is a tutorial-style implementation of a dual (H-S and B-M) spreadsheet approach to calculating IEs. After introducing the requisite equations, we outline their incorporation into a spreadsheet that analyzes an easily computed example from the literature. By working through this example, the reader will be enabled to predict IEs using this dualistic approach or, at the very least, gain a better appreciation for results produced by fully integrated programs. IE calculations are now fairly routine and accurately predict experimental observations in the vast majority of cases. To make this point, the chapter concludes with a description of several studies that have featured KIE or EIE estimations, so that the utility of these calculations can be fully appreciated."
Numerical Analysis and Scientific Computing | Organic Chemistry | Other Chemistry | Other Computer Sciences
Ogba, O. M., Thoburn, J. D., and O'Leary, D. J. (2017). Spreadsheet-based computational predictions of isotope effects. In Applied Theoretical Organic Chemistry, ed. Tantillo, D. J. (World Scientific, London, UK), pp. 403–450.
World Scientific Publishing Europe Ltd.