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Computer-aided prediction of 125Te and 13C NMR chemical shifts of diorgano tell...
Emerenciano,Vicente P.; Diego,Dennis G.; Ferreira,Marcelo J. P.; Scotti,Marcus T.; Rodrigues,Gilberto V.; Comasseto,João V.This work describes a method to predict the 125Te and 13C NMR chemical shifts of diorgano tellurides based in a three-dimensional approach. For that, a collection of 150 compounds were selected from the literature and had their geometry optimized using the PM3 semi-empirical method. From this data, the structures were coded by the FOCOS program which described the chemical environment for each atom present in t...
Date: 2007
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Origin: Oasisbr