Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Computational Chemical Prediction for the Position of Hydrogen-Deuterium Exchange in Hydroxyindole Derivatives
Takatoshi MATSUMOTOUmpei NAGASHIMAKazutoshi TANABEKimiko HASHIMOTOKazuyo SOGAWAHaruhisa SHIRAHAMA
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1999 Volume 5 Issue 2 Pages 49-54

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Abstract

We report an easy computational procedure for qualitative prediction of hydrogen-deuterium exchange position in hydroxyindole derivatives. The efficiency of the procedure was confirmed with experimental results (Fig. 1). Hydrogen-deuterium exchange took place at the carbon atom having the big charge (Fig. 3), namely, that next to the hydroxy function. The predicted positions were in good agreement with the observations though there is an exception when steric hindrance should be considered to explain the results.Atomic charges in basic molecule skeleton obtained by using the molecular orbital calculation enable prediction for the position of hydrogen-deuterium exchange in hydroxy indole derivatives.

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© 1999 by the Chemical Software Society of Japan
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