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Original Articles

The Electronic Nature of the Aglycone dictates the Drive of the Pseudorotational Equilibrium of the Pentofuranose Moiety in C-Nucleosides

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Pages 1605-1611 | Published online: 22 Aug 2006

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  • Our modification of the PSEUROT v.5.4 program (ref 8) is intended to make it possible to evaluate and assess the propagation of errors from the experimental Jhh throughout the PSEUROT calculations as well as throughout subsequent treatment of the obtained data. Our modified program has retained all features of the original PSEUROT program, all changes are additions. The estimated error, expressed as standard deviation ([sgrave]), for each Jhh is entered to the program as well as the desired number of sets of randomly varied Jhh to be generated and subsequently analyzed by pseudorotational analyses. Typically, 1000 data sets are generated and individually analyzed. Each set of ‘experimental data’ will contain randomly varied Jhhs but over all the data sets, each Jhh is normally distributed around its experimental value with the given [sgrave]. The output from our modified program consists of statistical data (average, [sgrave] and skew of the calculated geometrical parameters and mole fractions as well as of the generated Jhhs) and results from all the individual pseudorotational analyses (the calculated geometrical parameters and mole fractions). It is also possible to discard results which fall outside given ranges (Jcalc-Jexp. rms in Jhh, Pn, Ps, Ψm(N) and Ψm(S))

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